N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide

C14H19ClN2O3S — CID 97243863

IUPACN-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide
SMILESCOc1ccc(Cl)cc1[C@@H](CC(C)C)NS(=O)(=O)CC#N
InChIInChI=1S/C14H19ClN2O3S/c1-10(2)8-13(17-21(18,19)7-6-16)12-9-11(15)4-5-14(12)20-3/h4-5,9-10,13,17H,7-8H2,1-3H3/t13-/m1/s1
InChIKeyBAICJSBGKJTVNX-CYBMUJFWSA-N
MW330.84 g/mol
LogP2.88
Rot. Bonds7

About N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide

N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide (PubChem CID 97243863) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide
PubChem CID97243863
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC NameN-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide
SMILESCOc1ccc(Cl)cc1[C@@H](CC(C)C)NS(=O)(=O)CC#N
InChIInChI=1S/C14H19ClN2O3S/c1-10(2)8-13(17-21(18,19)7-6-16)12-9-11(15)4-5-14(12)20-3/h4-5,9-10,13,17H,7-8H2,1-3H3/t13-/m1/s1
InChIKeyBAICJSBGKJTVNX-CYBMUJFWSA-N
XLogP2.88
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990
5-chloro-2-methoxy-N-(3-methyl-1-phenylbutyl)benzenesulfonamide
CID 133160729
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
CID 171260205
[1-(5-chloro-2-methoxyphenyl)-4-methylpentyl]hydrazine
CID 105207718
1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
CID 116948837
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
CID 82089067
4-chloro-2-(1-chloro-2-methylsulfonylethyl)-1-methoxybenzene
CID 104546377
3-amino-N-[1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]cyclopentane-1-carboxamide
CID 119798178
2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830604
1-(5-chloro-2-methoxyphenyl)-1-N-methylpentane-1,4-diamine
CID 116949835
1-(5-chloro-2-methoxyphenyl)-4-methoxy-N-methylpentan-1-amine
CID 105140965
3-(5-chloro-2-methoxyphenyl)-5-methylhexanamide
CID 112509592

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide?
The IUPAC name of N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide (CID 97243863) is N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide.
What is the SMILES notation for N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide?
The canonical SMILES for N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide is COc1ccc(Cl)cc1[C@@H](CC(C)C)NS(=O)(=O)CC#N.
What is the InChIKey of N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide?
The InChIKey is BAICJSBGKJTVNX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-10(2)8-13(17-21(18,19)7-6-16)12-9-11(15)4-5-14(12)20-3/h4-5,9-10,13,17H,7-8H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide?
N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide has a molecular weight of 330.84 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbutyl]-1-cyanomethanesulfonamide is sourced from PubChem (CID 97243863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).