3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

C16H22N6O3S — CID 99952603

IUPAC3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1ncnc1CCNC(=O)c1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1
InChIInChI=1S/C16H22N6O3S/c1-21-15(19-11-20-21)5-7-18-16(23)12-3-2-4-14(9-12)26(24,25)22-8-6-13(17)10-22/h2-4,9,11,13H,5-8,10,17H2,1H3,(H,18,23)/t13-/m0/s1
InChIKeyDCHOOIANFUCZDU-ZDUSSCGKSA-N
MW378.46 g/mol
LogP-0.49
Rot. Bonds6

About 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 99952603) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID99952603
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1ncnc1CCNC(=O)c1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1
InChIInChI=1S/C16H22N6O3S/c1-21-15(19-11-20-21)5-7-18-16(23)12-3-2-4-14(9-12)26(24,25)22-8-6-13(17)10-22/h2-4,9,11,13H,5-8,10,17H2,1H3,(H,18,23)/t13-/m0/s1
InChIKeyDCHOOIANFUCZDU-ZDUSSCGKSA-N
XLogP-0.49
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 99952603) is 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is Cn1ncnc1CCNC(=O)c1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1.
What is the InChIKey of 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is DCHOOIANFUCZDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-21-15(19-11-20-21)5-7-18-16(23)12-3-2-4-14(9-12)26(24,25)22-8-6-13(17)10-22/h2-4,9,11,13H,5-8,10,17H2,1H3,(H,18,23)/t13-/m0/s1.
What are the key properties of 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 378.46 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 99952603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).