2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide

C21H26N4O9S — CID 4202373

IUPAC2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(C)N(CC(=O)N(Cc1ccco1)CC1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O9S/c1-15(2)23(35(31,32)20-8-7-16(24(27)28)11-19(20)25(29)30)14-21(26)22(12-17-5-3-9-33-17)13-18-6-4-10-34-18/h3,5,7-9,11,15,18H,4,6,10,12-14H2,1-2H3
InChIKeyZPBSDKYUKJLRSS-UHFFFAOYSA-N
MW510.53 g/mol
LogP2.70
Rot. Bonds11

About 2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide

2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4202373) has the molecular formula C21H26N4O9S and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4202373
Molecular FormulaC21H26N4O9S
Molecular Weight510.53 g/mol
Exact Mass510.14
IUPAC Name2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(C)N(CC(=O)N(Cc1ccco1)CC1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O9S/c1-15(2)23(35(31,32)20-8-7-16(24(27)28)11-19(20)25(29)30)14-21(26)22(12-17-5-3-9-33-17)13-18-6-4-10-34-18/h3,5,7-9,11,15,18H,4,6,10,12-14H2,1-2H3
InChIKeyZPBSDKYUKJLRSS-UHFFFAOYSA-N
XLogP2.70
TPSA166.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 3638963
N-butyl-N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 93110023
N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
CID 42664603
N-(furan-2-ylmethyl)-2-[2-methylpropyl(methylsulfonyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93110315
N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
CID 93110167
2-[cyclopropyl(dimethylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7356779
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 4689797
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 5146813
2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 93110281
1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
CID 60577323
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 5146816
2-[cyclopropyl-(2-methoxyacetyl)amino]-N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7282936

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide (CID 4202373) is 2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide is CC(C)N(CC(=O)N(Cc1ccco1)CC1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ZPBSDKYUKJLRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O9S/c1-15(2)23(35(31,32)20-8-7-16(24(27)28)11-19(20)25(29)30)14-21(26)22(12-17-5-3-9-33-17)13-18-6-4-10-34-18/h3,5,7-9,11,15,18H,4,6,10,12-14H2,1-2H3.
What are the key properties of 2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide?
2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 510.53 g/mol, XLogP of 2.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4202373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).