N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline

C13H20ClNO2S — CID 65029284

IUPACN-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline
SMILESCC(C)CC(CCl)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20ClNO2S/c1-10(2)8-12(9-14)15-11-4-6-13(7-5-11)18(3,16)17/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyBKLVLGRSYPAYJE-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.16
Rot. Bonds6

About N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline

N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline (PubChem CID 65029284) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline
PubChem CID65029284
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline
SMILESCC(C)CC(CCl)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20ClNO2S/c1-10(2)8-12(9-14)15-11-4-6-13(7-5-11)18(3,16)17/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyBKLVLGRSYPAYJE-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 65029603
N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline
CID 106182004
N-[4-(2,6-dimethylheptan-4-ylamino)phenyl]methanesulfonamide
CID 43725216
N-(3-methylpentan-2-yl)-4-methylsulfonylaniline
CID 43201165
N-(1,1-difluoropropan-2-yl)-4-methylsulfonylaniline
CID 102867799
N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
CID 104828745
4-[(1-amino-4-methylpentan-2-yl)amino]-N-propan-2-ylbenzenesulfonamide
CID 63761398
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol
CID 61247174
4-methyl-3-N-(4-methylsulfonylphenyl)pentane-1,3-diamine
CID 114178237
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline (CID 65029284) is N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline is CC(C)CC(CCl)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline?
The InChIKey is BKLVLGRSYPAYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-10(2)8-12(9-14)15-11-4-6-13(7-5-11)18(3,16)17/h4-7,10,12,15H,8-9H2,1-3H3.
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline?
N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline has a molecular weight of 289.83 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline is sourced from PubChem (CID 65029284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).