N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide

C21H26N2O4S — CID 35592625

IUPACN-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-5-11-19(12-6-16)28(25,26)22-14-13-21(24)23-15-3-4-20(23)17-7-9-18(27-2)10-8-17/h5-12,20,22H,3-4,13-15H2,1-2H3/t20-/m0/s1
InChIKeyDJRIYPJYMUGERF-FQEVSTJZSA-N
MW402.52 g/mol
LogP3.04
Rot. Bonds7

About N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide

N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide (PubChem CID 35592625) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
PubChem CID35592625
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-5-11-19(12-6-16)28(25,26)22-14-13-21(24)23-15-3-4-20(23)17-7-9-18(27-2)10-8-17/h5-12,20,22H,3-4,13-15H2,1-2H3/t20-/m0/s1
InChIKeyDJRIYPJYMUGERF-FQEVSTJZSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55898654
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 55955894
(3R)-1-[3-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830904
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 90608958
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
N-[3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 24513313
2-[[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]sulfonylamino]acetamide
CID 45281368
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 46525350

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide (CID 35592625) is N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide is COc1ccc([C@@H]2CCCN2C(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The InChIKey is DJRIYPJYMUGERF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-5-11-19(12-6-16)28(25,26)22-14-13-21(24)23-15-3-4-20(23)17-7-9-18(27-2)10-8-17/h5-12,20,22H,3-4,13-15H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 35592625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).