N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide

C20H25N5O5S — CID 46330238

IUPACN-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
SMILESCOCCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccco3)ccc21
InChIInChI=1S/C20H25N5O5S/c1-29-11-4-9-24-18-8-7-16(13-17(18)22-23-24)31(27,28)25-10-2-6-19(25)20(26)21-14-15-5-3-12-30-15/h3,5,7-8,12-13,19H,2,4,6,9-11,14H2,1H3,(H,21,26)
InChIKeySIYDJAQLZPSXLH-UHFFFAOYSA-N
MW447.52 g/mol
LogP1.53
Rot. Bonds9

About N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide

N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46330238) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46330238
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC NameN-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
SMILESCOCCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccco3)ccc21
InChIInChI=1S/C20H25N5O5S/c1-29-11-4-9-24-18-8-7-16(13-17(18)22-23-24)31(27,28)25-10-2-6-19(25)20(26)21-14-15-5-3-12-30-15/h3,5,7-8,12-13,19H,2,4,6,9-11,14H2,1H3,(H,21,26)
InChIKeySIYDJAQLZPSXLH-UHFFFAOYSA-N
XLogP1.53
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 46330231
(2R)-N-(furan-2-ylmethyl)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92871306
N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787447
(2R)-N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890289
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
CID 46330232
N-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787630
(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 92715350
N-[(5-methylfuran-2-yl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330248
N-[(2-methoxyphenyl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787355
methyl 4-[2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023574
(2R)-1-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 1084870

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide (CID 46330238) is N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide is COCCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccco3)ccc21.
What is the InChIKey of N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is SIYDJAQLZPSXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-29-11-4-9-24-18-8-7-16(13-17(18)22-23-24)31(27,28)25-10-2-6-19(25)20(26)21-14-15-5-3-12-30-15/h3,5,7-8,12-13,19H,2,4,6,9-11,14H2,1H3,(H,21,26).
What are the key properties of N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide?
N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46330238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).