N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline

C11H16ClNO3S — CID 106182004

IUPACN-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline
SMILESCOCC(CCl)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H16ClNO3S/c1-16-8-10(7-12)13-9-3-5-11(6-4-9)17(2,14)15/h3-6,10,13H,7-8H2,1-2H3
InChIKeySFVZZFGUDOWIOR-UHFFFAOYSA-N
MW277.77 g/mol
LogP1.76
Rot. Bonds6

About N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline

N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline (PubChem CID 106182004) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline
PubChem CID106182004
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline
SMILESCOCC(CCl)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H16ClNO3S/c1-16-8-10(7-12)13-9-3-5-11(6-4-9)17(2,14)15/h3-6,10,13H,7-8H2,1-2H3
InChIKeySFVZZFGUDOWIOR-UHFFFAOYSA-N
XLogP1.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline
CID 65029284
N-(3-methylpentan-2-yl)-4-methylsulfonylaniline
CID 43201165
3-(4-ethylsulfonylanilino)-4-methoxybutan-1-ol
CID 106157556
1-methoxy-3-(4-methylsulfonylphenyl)-N-propylpropan-2-amine
CID 63197601
1-[(2S)-1-methoxypropan-2-yl]-3-(4-methylsulfonylphenyl)urea
CID 94820739
methyl 2-(4-methylsulfonylanilino)butanoate
CID 113292297
1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea
CID 116507292
4-ethylsulfonyl-N-(1-methoxypropan-2-yl)aniline
CID 43453355
4-[(4-amino-1-methoxybutan-2-yl)amino]-N-ethylbenzenesulfonamide
CID 106154742
N-(1,1-difluoropropan-2-yl)-4-methylsulfonylaniline
CID 102867799
N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
CID 104828745
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline (CID 106182004) is N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline is COCC(CCl)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline?
The InChIKey is SFVZZFGUDOWIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c1-16-8-10(7-12)13-9-3-5-11(6-4-9)17(2,14)15/h3-6,10,13H,7-8H2,1-2H3.
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline?
N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline has a molecular weight of 277.77 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-4-methylsulfonylaniline is sourced from PubChem (CID 106182004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).