(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

C15H16N6O3S — CID 91911173

IUPAC(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C15H16N6O3S/c1-9-18-15(20-19-9)13-8-21(7-12(13)14(17)22)25(23,24)11-4-2-10(6-16)3-5-11/h2-5,12-13H,7-8H2,1H3,(H2,17,22)(H,18,19,20)/t12-,13-/m1/s1
InChIKeyOZWVFMSIHIRXDB-CHWSQXEVSA-N
MW360.40 g/mol
LogP-0.13
Rot. Bonds4

About (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 91911173) has the molecular formula C15H16N6O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID91911173
Molecular FormulaC15H16N6O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C15H16N6O3S/c1-9-18-15(20-19-9)13-8-21(7-12(13)14(17)22)25(23,24)11-4-2-10(6-16)3-5-11/h2-5,12-13H,7-8H2,1H3,(H2,17,22)(H,18,19,20)/t12-,13-/m1/s1
InChIKeyOZWVFMSIHIRXDB-CHWSQXEVSA-N
XLogP-0.13
TPSA145.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
CID 91911174
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 103576455
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
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4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
[1-(4-cyanophenyl)sulfonylpiperidin-4-yl] carbamate
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4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile
CID 53165002
4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 136532516
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
CID 131902475
1-(4-cyanophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26689303
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
N-(4-cyanophenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18266563

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (CID 91911173) is (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is Cc1nc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@H]2C(N)=O)n[nH]1.
What is the InChIKey of (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is OZWVFMSIHIRXDB-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H16N6O3S/c1-9-18-15(20-19-9)13-8-21(7-12(13)14(17)22)25(23,24)11-4-2-10(6-16)3-5-11/h2-5,12-13H,7-8H2,1H3,(H2,17,22)(H,18,19,20)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 360.40 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91911173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).