(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine

C16H23ClFN3O3S — CID 72930712

IUPAC(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
SMILESCC(C)[C@@H]1CN(C(=O)c2cc(F)ccc2Cl)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C16H23ClFN3O3S/c1-10(2)13-8-21(9-15(13)19-25(23,24)20(3)4)16(22)12-7-11(18)5-6-14(12)17/h5-7,10,13,15,19H,8-9H2,1-4H3/t13-,15+/m0/s1
InChIKeyBGJNQIFESNGVJC-DZGCQCFKSA-N
MW391.90 g/mol
LogP1.97
Rot. Bonds5

About (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine

(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine (PubChem CID 72930712) has the molecular formula C16H23ClFN3O3S and a molecular weight of 391.90 g/mol. Its IUPAC name is (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
PubChem CID72930712
Molecular FormulaC16H23ClFN3O3S
Molecular Weight391.90 g/mol
Exact Mass391.11
IUPAC Name(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
SMILESCC(C)[C@@H]1CN(C(=O)c2cc(F)ccc2Cl)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C16H23ClFN3O3S/c1-10(2)13-8-21(9-15(13)19-25(23,24)20(3)4)16(22)12-7-11(18)5-6-14(12)17/h5-7,10,13,15,19H,8-9H2,1-4H3/t13-,15+/m0/s1
InChIKeyBGJNQIFESNGVJC-DZGCQCFKSA-N
XLogP1.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-3,5-difluoropyridine
CID 156604716
(3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
CID 72890177
(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
CID 72853893
4-[3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-2-methoxypyridine
CID 156606755
[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 133126047
5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-2-ethylpyrimidine
CID 72892763
4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide
CID 79179813
(3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine
CID 72891795
N-[(3S,4R)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
CID 70722712
4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide
CID 47088374
4-chloro-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-methylbenzenesulfonamide
CID 34281083
1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
The IUPAC name of (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine (CID 72930712) is (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine.
What is the SMILES notation for (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
The canonical SMILES for (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine is CC(C)[C@@H]1CN(C(=O)c2cc(F)ccc2Cl)C[C@H]1NS(=O)(=O)N(C)C.
What is the InChIKey of (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
The InChIKey is BGJNQIFESNGVJC-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H23ClFN3O3S/c1-10(2)13-8-21(9-15(13)19-25(23,24)20(3)4)16(22)12-7-11(18)5-6-14(12)17/h5-7,10,13,15,19H,8-9H2,1-4H3/t13-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine has a molecular weight of 391.90 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine is sourced from PubChem (CID 72930712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).