[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid

C14H18N2O4S — CID 68536703

IUPAC[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid
SMILESCC[C@@H](CS(=O)(=O)C(C)c1ccc(C#N)cc1)NC(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-13(16-14(17)18)9-21(19,20)10(2)12-6-4-11(8-15)5-7-12/h4-7,10,13,16H,3,9H2,1-2H3,(H,17,18)/t10?,13-/m0/s1
InChIKeyRWXHELMQMYFBOP-HQVZTVAUSA-N
MW310.38 g/mol
LogP2.08
Rot. Bonds6

About [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid

[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid (PubChem CID 68536703) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid
PubChem CID68536703
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid
SMILESCC[C@@H](CS(=O)(=O)C(C)c1ccc(C#N)cc1)NC(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-13(16-14(17)18)9-21(19,20)10(2)12-6-4-11(8-15)5-7-12/h4-7,10,13,16H,3,9H2,1-2H3,(H,17,18)/t10?,13-/m0/s1
InChIKeyRWXHELMQMYFBOP-HQVZTVAUSA-N
XLogP2.08
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid 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

(4-fluorophenyl) N-[(2R)-1-[(1S)-1-(4-cyanophenyl)ethyl]sulfonylbutan-2-yl]carbamate
CID 89268662
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826
[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
CID 90310855
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
amino N-[1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]-N-(4-fluorophenyl)carbamate
CID 174831357
N-[1-(4-cyanophenyl)ethyl]octanamide
CID 134035112
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea
CID 38290514

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid (CID 68536703) is [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid is CC[C@@H](CS(=O)(=O)C(C)c1ccc(C#N)cc1)NC(=O)O.
What is the InChIKey of [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid?
The InChIKey is RWXHELMQMYFBOP-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-13(16-14(17)18)9-21(19,20)10(2)12-6-4-11(8-15)5-7-12/h4-7,10,13,16H,3,9H2,1-2H3,(H,17,18)/t10?,13-/m0/s1.
What are the key properties of [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid?
[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid has a molecular weight of 310.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 68536703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).