(3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C16H20N2O5S — CID 122104117

IUPAC(3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O5S/c1-10-8-18(9-14(10)16(20)21)24(22,23)13-4-2-3-11(7-13)15(19)17-12-5-6-12/h2-4,7,10,12,14H,5-6,8-9H2,1H3,(H,17,19)(H,20,21)/t10-,14-/m1/s1
InChIKeyMIIFEVPEDLTUSV-QMTHXVAHSA-N
MW352.41 g/mol
LogP0.92
Rot. Bonds5

About (3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122104117) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122104117
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O5S/c1-10-8-18(9-14(10)16(20)21)24(22,23)13-4-2-3-11(7-13)15(19)17-12-5-6-12/h2-4,7,10,12,14H,5-6,8-9H2,1H3,(H,17,19)(H,20,21)/t10-,14-/m1/s1
InChIKeyMIIFEVPEDLTUSV-QMTHXVAHSA-N
XLogP0.92
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
N-cycloheptyl-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109065250
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N-cyclopropylbenzamide
CID 120767034
N-(4-methylcyclohexyl)-3-morpholin-4-ylsulfonylbenzamide
CID 4546258
N-(1-methylpiperidin-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 50947164
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
3-pyrrolidin-1-ylsulfonyl-N-[4-[[4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 5202113
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
N-cyclopropyl-3-(3-phenylpiperazin-1-yl)sulfonylbenzamide
CID 72848817
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122104117) is (3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MIIFEVPEDLTUSV-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-10-8-18(9-14(10)16(20)21)24(22,23)13-4-2-3-11(7-13)15(19)17-12-5-6-12/h2-4,7,10,12,14H,5-6,8-9H2,1H3,(H,17,19)(H,20,21)/t10-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122104117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).