4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide

C18H21N3O4S — CID 72881044

IUPAC4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@@H]2N)c1
InChIInChI=1S/C18H21N3O4S/c1-25-14-4-2-3-13(9-14)16-10-21(11-17(16)19)18(22)12-5-7-15(8-6-12)26(20,23)24/h2-9,16-17H,10-11,19H2,1H3,(H2,20,23,24)/t16-,17+/m1/s1
InChIKeyVKUSZAJMPVJSBL-SJORKVTESA-N
MW375.45 g/mol
LogP0.91
Rot. Bonds4

About 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide

4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide (PubChem CID 72881044) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
PubChem CID72881044
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@@H]2N)c1
InChIInChI=1S/C18H21N3O4S/c1-25-14-4-2-3-13(9-14)16-10-21(11-17(16)19)18(22)12-5-7-15(8-6-12)26(20,23)24/h2-9,16-17H,10-11,19H2,1H3,(H2,20,23,24)/t16-,17+/m1/s1
InChIKeyVKUSZAJMPVJSBL-SJORKVTESA-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-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 133121367
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 72940098
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 156604303
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
CID 156606721
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
CID 120747556
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 72903633
1-[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylsulfanyl)ethanone
CID 156607132
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 120748052
N-cyclopropyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680870
1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 72919648
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72920928

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide (CID 72881044) is 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide is COc1cccc([C@H]2CN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@@H]2N)c1.
What is the InChIKey of 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The InChIKey is VKUSZAJMPVJSBL-SJORKVTESA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-25-14-4-2-3-13(9-14)16-10-21(11-17(16)19)18(22)12-5-7-15(8-6-12)26(20,23)24/h2-9,16-17H,10-11,19H2,1H3,(H2,20,23,24)/t16-,17+/m1/s1.
What are the key properties of 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide?
4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide 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 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 72881044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).