N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide

C21H30N2O4S — CID 124732357

IUPACN-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESC[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCN2C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)C1
InChIInChI=1S/C21H30N2O4S/c1-14-7-10-20(24)18(12-14)19-6-3-11-23(19)21(25)15-4-2-5-17(13-15)28(26,27)22-16-8-9-16/h2,4-5,13-14,16,18-20,22,24H,3,6-12H2,1H3/t14-,18+,19-,20+/m1/s1
InChIKeyJMQYCELZCRPHJR-YGBSJELFSA-N
MW406.55 g/mol
LogP2.53
Rot. Bonds5

About N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide

N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide (PubChem CID 124732357) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide
PubChem CID124732357
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC NameN-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESC[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCN2C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)C1
InChIInChI=1S/C21H30N2O4S/c1-14-7-10-20(24)18(12-14)19-6-3-11-23(19)21(25)15-4-2-5-17(13-15)28(26,27)22-16-8-9-16/h2,4-5,13-14,16,18-20,22,24H,3,6-12H2,1H3/t14-,18+,19-,20+/m1/s1
InChIKeyJMQYCELZCRPHJR-YGBSJELFSA-N
XLogP2.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 154839161
3-[2-(aminomethyl)piperidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119466674
N-cyclopropyl-3-[2-(2-phenylethenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 91944122
N-cyclopropyl-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 46637078
[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95303191
N-cyclopentyl-3-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30855365
3-[4-(aminomethyl)piperidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119423037
N-cyclohexyl-3-(4-ethylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063351
N-(1-methylpiperidin-4-yl)-3-propanoylbenzenesulfonamide
CID 60873622
N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 125141149
N-ethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 93232744
3-acetyl-N-(3,4-dimethylcyclohexyl)benzenesulfonamide
CID 64741564

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide (CID 124732357) is N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide is C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCN2C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)C1.
What is the InChIKey of N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide?
The InChIKey is JMQYCELZCRPHJR-YGBSJELFSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-14-7-10-20(24)18(12-14)19-6-3-11-23(19)21(25)15-4-2-5-17(13-15)28(26,27)22-16-8-9-16/h2,4-5,13-14,16,18-20,22,24H,3,6-12H2,1H3/t14-,18+,19-,20+/m1/s1.
What are the key properties of N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide?
N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide has a molecular weight of 406.55 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 124732357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).