N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide

C25H25Cl2N3O4S — CID 167876594

IUPACN-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide
SMILESCOc1ccc([C@@H]2CN(C(=O)Cc3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cc3)C[C@H]2N)cc1
InChIInChI=1S/C25H25Cl2N3O4S/c1-34-19-8-4-17(5-9-19)21-14-30(15-24(21)28)25(31)12-16-2-6-18(7-3-16)29-35(32,33)20-10-11-22(26)23(27)13-20/h2-11,13,21,24,29H,12,14-15,28H2,1H3/t21-,24+/m0/s1
InChIKeyLNWHOHJYRPSZEZ-XUZZJYLKSA-N
MW534.47 g/mol
LogP4.30
Rot. Bonds7

About N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide

N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 167876594) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide
PubChem CID167876594
Molecular FormulaC25H25Cl2N3O4S
Molecular Weight534.47 g/mol
Exact Mass533.09
IUPAC NameN-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide
SMILESCOc1ccc([C@@H]2CN(C(=O)Cc3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cc3)C[C@H]2N)cc1
InChIInChI=1S/C25H25Cl2N3O4S/c1-34-19-8-4-17(5-9-19)21-14-30(15-24(21)28)25(31)12-16-2-6-18(7-3-16)29-35(32,33)20-10-11-22(26)23(27)13-20/h2-11,13,21,24,29H,12,14-15,28H2,1H3/t21-,24+/m0/s1
InChIKeyLNWHOHJYRPSZEZ-XUZZJYLKSA-N
XLogP4.30
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide
CID 86877634
ethyl N-[[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]acetyl]amino]carbamate
CID 43002856
1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 72866406
2-(4-methoxyphenyl)-1-[3-(4-methylphenyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 46062679
N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 122243074
N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide
CID 23823527
2-chloro-5-[[4-(4-methoxyanilino)phenyl]sulfamoyl]benzoic acid
CID 58937137
1-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethanone
CID 133125197
4-[(3,4-dichlorophenyl)sulfonylamino]-N-methoxybenzamide
CID 18154799
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-pyridin-4-ylacetyl)pyrrolidin-3-yl]acetamide
CID 72839406

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide (CID 167876594) is N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide is COc1ccc([C@@H]2CN(C(=O)Cc3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cc3)C[C@H]2N)cc1.
What is the InChIKey of N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide?
The InChIKey is LNWHOHJYRPSZEZ-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-34-19-8-4-17(5-9-19)21-14-30(15-24(21)28)25(31)12-16-2-6-18(7-3-16)29-35(32,33)20-10-11-22(26)23(27)13-20/h2-11,13,21,24,29H,12,14-15,28H2,1H3/t21-,24+/m0/s1.
What are the key properties of N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide?
N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 534.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 167876594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).