N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide

C23H30FN3O3S — CID 71168416

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1
InChIInChI=1S/C23H30FN3O3S/c1-2-17-9-11-21(12-10-17)31(29,30)26-16-20-7-5-13-27(20)23(28)15-19(25)14-18-6-3-4-8-22(18)24/h3-4,6,8-12,19-20,26H,2,5,7,13-16,25H2,1H3/t19-,20+/m1/s1
InChIKeyVTUMVXRTBNQNEN-UXHICEINSA-N
MW447.58 g/mol
LogP2.62
Rot. Bonds9

About N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide (PubChem CID 71168416) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
PubChem CID71168416
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1
InChIInChI=1S/C23H30FN3O3S/c1-2-17-9-11-21(12-10-17)31(29,30)26-16-20-7-5-13-27(20)23(28)15-19(25)14-18-6-3-4-8-22(18)24/h3-4,6,8-12,19-20,26H,2,5,7,13-16,25H2,1H3/t19-,20+/m1/s1
InChIKeyVTUMVXRTBNQNEN-UXHICEINSA-N
XLogP2.62
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
CID 45269122
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 59763311
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
CID 45269961
tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 69255660
prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 70335005
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
(3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 67568586
(3R)-3-amino-4-(2-fluorophenyl)-1-[2-[[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 59651765
1-(2-ethylpyrrolidin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110671110
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 10178068
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-fluorobenzamide;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-fluorobenzamide;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-2-carboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 158156110

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide (CID 71168416) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide?
The InChIKey is VTUMVXRTBNQNEN-UXHICEINSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-2-17-9-11-21(12-10-17)31(29,30)26-16-20-7-5-13-27(20)23(28)15-19(25)14-18-6-3-4-8-22(18)24/h3-4,6,8-12,19-20,26H,2,5,7,13-16,25H2,1H3/t19-,20+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide has a molecular weight of 447.58 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 71168416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).