N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

C15H21N3O4S2 — CID 70742315

IUPACN-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C15H21N3O4S2/c1-11(2)14-9-18(10-15(14)17-23(3,19)20)24(21,22)13-6-4-5-12(7-13)8-16/h4-7,11,14-15,17H,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyQSZNCEPDCFZPCZ-LSDHHAIUSA-N
MW371.48 g/mol
LogP0.75
Rot. Bonds5

About N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70742315) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70742315
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC NameN-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C15H21N3O4S2/c1-11(2)14-9-18(10-15(14)17-23(3,19)20)24(21,22)13-6-4-5-12(7-13)8-16/h4-7,11,14-15,17H,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyQSZNCEPDCFZPCZ-LSDHHAIUSA-N
XLogP0.75
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (CID 70742315) is N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is CC(C)[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is QSZNCEPDCFZPCZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-11(2)14-9-18(10-15(14)17-23(3,19)20)24(21,22)13-6-4-5-12(7-13)8-16/h4-7,11,14-15,17H,9-10H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 371.48 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(3-cyanophenyl)sulfonyl-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70742315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).