3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide

C47H63N7O9S2 — CID 159127966

IUPAC3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
SMILESCC(C)(C)C(=O)OCCCN(Cc1ccncc1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(CCCN(CCn1cncn1)S(=O)(=O)c1ccc2occc2c1)C(=O)CC(C)(C)C
InChIInChI=1S/C25H37N5O4S.C22H26N2O5S/c1-20(2)17-28(24(31)16-25(3,4)5)10-6-11-30(13-12-29-19-26-18-27-29)35(32,33)22-7-8-23-21(15-22)9-14-34-23;1-22(2,3)21(25)29-13-4-12-24(16-17-7-10-23-11-8-17)30(26,27)19-5-6-20-18(15-19)9-14-28-20/h7-9,14-15,18-20H,6,10-13,16-17H2,1-5H3;5-11,14-15H,4,12-13,16H2,1-3H3
InChIKeyKGNBSKWUUKRNAU-UHFFFAOYSA-N
MW934.19 g/mol
LogP8.02
Rot. Bonds20

About 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide

3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide (PubChem CID 159127966) has the molecular formula C47H63N7O9S2 and a molecular weight of 934.19 g/mol. Its IUPAC name is 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
PubChem CID159127966
Molecular FormulaC47H63N7O9S2
Molecular Weight934.19 g/mol
Exact Mass933.41
IUPAC Name3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
SMILESCC(C)(C)C(=O)OCCCN(Cc1ccncc1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(CCCN(CCn1cncn1)S(=O)(=O)c1ccc2occc2c1)C(=O)CC(C)(C)C
InChIInChI=1S/C25H37N5O4S.C22H26N2O5S/c1-20(2)17-28(24(31)16-25(3,4)5)10-6-11-30(13-12-29-19-26-18-27-29)35(32,33)22-7-8-23-21(15-22)9-14-34-23;1-22(2,3)21(25)29-13-4-12-24(16-17-7-10-23-11-8-17)30(26,27)19-5-6-20-18(15-19)9-14-28-20/h7-9,14-15,18-20H,6,10-13,16-17H2,1-5H3;5-11,14-15H,4,12-13,16H2,1-3H3
InChIKeyKGNBSKWUUKRNAU-UHFFFAOYSA-N
XLogP8.02
TPSA191.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.19
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide with MolForge

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Related Compounds

propan-2-yl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate
CID 159717935
N-(1-benzofuran-5-ylmethyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;bis(N-(7,7-dimethyl-5-oxooctyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide);N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;propan-2-yl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate
CID 159717934
N-(1-benzofuran-5-ylmethyl)-2-methylpropan-1-amine;1-(1-benzofuran-5-yl)-N-[(5-methyl-3-pyridinyl)methyl]methanamine;N-[3-[1-benzofuran-5-ylsulfonyl(2-pyridin-3-ylethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-3-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;N-[3-[3,3-dimethylbutanoyl(2-methylpropyl)amino]propyl]-N-(2-pyridin-3-ylethyl)-1-benzofuran-5-carboxamide
CID 162186185
(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
CID 58276948
(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
CID 58276962
[4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 141132858
tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate
CID 59722480
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide
CID 155119611
N-(3-aminopropyl)-N-(2-methylpropyl)-4-oxochromene-6-sulfonamide
CID 89093773
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
CID 155119612
3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 78772214
N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
CID 69263425

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
The IUPAC name of 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide (CID 159127966) is 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
The canonical SMILES for 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide is CC(C)(C)C(=O)OCCCN(Cc1ccncc1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(CCCN(CCn1cncn1)S(=O)(=O)c1ccc2occc2c1)C(=O)CC(C)(C)C.
What is the InChIKey of 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
The InChIKey is KGNBSKWUUKRNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O4S.C22H26N2O5S/c1-20(2)17-28(24(31)16-25(3,4)5)10-6-11-30(13-12-29-19-26-18-27-29)35(32,33)22-7-8-23-21(15-22)9-14-34-23;1-22(2,3)21(25)29-13-4-12-24(16-17-7-10-23-11-8-17)30(26,27)19-5-6-20-18(15-19)9-14-28-20/h7-9,14-15,18-20H,6,10-13,16-17H2,1-5H3;5-11,14-15H,4,12-13,16H2,1-3H3.
What are the key properties of 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide has a molecular weight of 934.19 g/mol, XLogP of 8.02, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl 2,2-dimethylpropanoate;N-[3-[1-benzofuran-5-ylsulfonyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 159127966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).