(3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine

C17H26ClN3O3S — CID 72890177

IUPAC(3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
SMILESCC(C)[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C17H26ClN3O3S/c1-12(2)14-10-21(11-16(14)19-25(23,24)20(3)4)17(22)9-13-7-5-6-8-15(13)18/h5-8,12,14,16,19H,9-11H2,1-4H3/t14-,16+/m0/s1
InChIKeyGCQBQVQQWCOJKP-GOEBONIOSA-N
MW387.93 g/mol
LogP1.76
Rot. Bonds6

About (3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine

(3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine (PubChem CID 72890177) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is (3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
PubChem CID72890177
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Name(3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
SMILESCC(C)[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C17H26ClN3O3S/c1-12(2)14-10-21(11-16(14)19-25(23,24)20(3)4)17(22)9-13-7-5-6-8-15(13)18/h5-8,12,14,16,19H,9-11H2,1-4H3/t14-,16+/m0/s1
InChIKeyGCQBQVQQWCOJKP-GOEBONIOSA-N
XLogP1.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine
CID 72924148
(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
CID 72930712
5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-2-ethylpyrimidine
CID 72892763
2-(2-chlorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662368
(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98536830
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-2-methylpropanamide
CID 110822854
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 38822160
4-[2-(2-chlorophenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 47079935
2-(2-chlorophenyl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102934709
2-(2-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 90382743
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
3-[1-[3-(2-methoxyphenyl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 156606821

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
The IUPAC name of (3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine (CID 72890177) is (3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine.
What is the SMILES notation for (3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
The canonical SMILES for (3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine is CC(C)[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1NS(=O)(=O)N(C)C.
What is the InChIKey of (3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
The InChIKey is GCQBQVQQWCOJKP-GOEBONIOSA-N. The full InChI is InChI=1S/C17H26ClN3O3S/c1-12(2)14-10-21(11-16(14)19-25(23,24)20(3)4)17(22)9-13-7-5-6-8-15(13)18/h5-8,12,14,16,19H,9-11H2,1-4H3/t14-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine?
(3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine has a molecular weight of 387.93 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine is sourced from PubChem (CID 72890177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).