(3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide

C14H21FN2O3S — CID 100782912

IUPAC(3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
SMILESCC[C@H](C)NC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C14H21FN2O3S/c1-4-10(2)16-14(18)9-13(17-21(3,19)20)11-5-7-12(15)8-6-11/h5-8,10,13,17H,4,9H2,1-3H3,(H,16,18)/t10-,13-/m0/s1
InChIKeyXXPAAXTVAPPOIV-GWCFXTLKSA-N
MW316.40 g/mol
LogP1.72
Rot. Bonds7

About (3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide

(3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide (PubChem CID 100782912) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is (3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
PubChem CID100782912
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name(3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
SMILESCC[C@H](C)NC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C14H21FN2O3S/c1-4-10(2)16-14(18)9-13(17-21(3,19)20)11-5-7-12(15)8-6-11/h5-8,10,13,17H,4,9H2,1-3H3,(H,16,18)/t10-,13-/m0/s1
InChIKeyXXPAAXTVAPPOIV-GWCFXTLKSA-N
XLogP1.72
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-3-(methanesulfonamido)-N-pentan-2-ylpropanamide
CID 133255076
(3R)-N-[(2R)-butan-2-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784235
(3S)-N-ethyl-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782888
(3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782864
(3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782863
(3R)-3-(4-chlorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(methanesulfonamido)propanamide
CID 100783556
(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(4-propan-2-ylphenyl)propanamide
CID 100783011
(3R)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783006
N,3-bis(4-fluorophenyl)-3-(methanesulfonamido)-N-methylpropanamide
CID 133255111
(3R)-N-(2-fluorophenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783017
(3S)-N-(3-ethoxypropyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783250
3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2,4,6-trimethylphenyl)propanamide
CID 133255204

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
The IUPAC name of (3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide (CID 100782912) is (3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide.
What is the SMILES notation for (3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
The canonical SMILES for (3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide is CC[C@H](C)NC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
The InChIKey is XXPAAXTVAPPOIV-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-4-10(2)16-14(18)9-13(17-21(3,19)20)11-5-7-12(15)8-6-11/h5-8,10,13,17H,4,9H2,1-3H3,(H,16,18)/t10-,13-/m0/s1.
What are the key properties of (3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide?
(3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide has a molecular weight of 316.40 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide is sourced from PubChem (CID 100782912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).