(2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide

C25H29N5O4S — CID 41228120

IUPAC(2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C25H29N5O4S/c1-34-20-12-14-21(15-13-20)35(32,33)30-17-5-6-22(30)25(31)26-19-10-8-18(9-11-19)24-28-27-23-7-3-2-4-16-29(23)24/h8-15,22H,2-7,16-17H2,1H3,(H,26,31)/t22-/m0/s1
InChIKeySQSSUMHDGMSBST-QFIPXVFZSA-N
MW495.61 g/mol
LogP3.47
Rot. Bonds6

About (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 41228120) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID41228120
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name(2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C25H29N5O4S/c1-34-20-12-14-21(15-13-20)35(32,33)30-17-5-6-22(30)25(31)26-19-10-8-18(9-11-19)24-28-27-23-7-3-2-4-16-29(23)24/h8-15,22H,2-7,16-17H2,1H3,(H,26,31)/t22-/m0/s1
InChIKeySQSSUMHDGMSBST-QFIPXVFZSA-N
XLogP3.47
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-(4-methoxyphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
CID 7566183
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-N-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 26736936
(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 40924039
1-(benzenesulfonyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-4-carboxamide
CID 4822170
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25408726
(2R)-N-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894588
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide (CID 41228120) is (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1.
What is the InChIKey of (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is SQSSUMHDGMSBST-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-34-20-12-14-21(15-13-20)35(32,33)30-17-5-6-22(30)25(31)26-19-10-8-18(9-11-19)24-28-27-23-7-3-2-4-16-29(23)24/h8-15,22H,2-7,16-17H2,1H3,(H,26,31)/t22-/m0/s1.
What are the key properties of (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 41228120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).