3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide

C18H21N3O4S — CID 120747556

IUPAC3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H21N3O4S/c1-25-17-8-7-13(26(20,23)24)9-14(17)18(22)21-10-15(16(19)11-21)12-5-3-2-4-6-12/h2-9,15-16H,10-11,19H2,1H3,(H2,20,23,24)/t15-,16+/m0/s1
InChIKeyCEQJXXWDMCSCSQ-JKSUJKDBSA-N
MW375.45 g/mol
LogP0.91
Rot. Bonds4

About 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide

3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide (PubChem CID 120747556) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
PubChem CID120747556
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H21N3O4S/c1-25-17-8-7-13(26(20,23)24)9-14(17)18(22)21-10-15(16(19)11-21)12-5-3-2-4-6-12/h2-9,15-16H,10-11,19H2,1H3,(H2,20,23,24)/t15-,16+/m0/s1
InChIKeyCEQJXXWDMCSCSQ-JKSUJKDBSA-N
XLogP0.91
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride
CID 120747843
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120749697
4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 72881044
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120743157
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 120743709
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 120747550
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
2-[4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]acetic acid
CID 119247934
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methoxybenzenesulfonamide
CID 120816046
4-methoxy-3-(3-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119576893
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 120748052
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120748136

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide (CID 120747556) is 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide?
The InChIKey is CEQJXXWDMCSCSQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-25-17-8-7-13(26(20,23)24)9-14(17)18(22)21-10-15(16(19)11-21)12-5-3-2-4-6-12/h2-9,15-16H,10-11,19H2,1H3,(H2,20,23,24)/t15-,16+/m0/s1.
What are the key properties of 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide?
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide has a molecular weight of 375.45 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 120747556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).