N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide

C13H21ClN2O3S — CID 106675322

IUPACN-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide
SMILESCOC(C)(C)CCNc1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C13H21ClN2O3S/c1-13(2,19-3)7-8-15-10-5-6-12(11(14)9-10)16-20(4,17)18/h5-6,9,15-16H,7-8H2,1-4H3
InChIKeyIOCWHQRAIDQDBS-UHFFFAOYSA-N
MW320.84 g/mol
LogP2.94
Rot. Bonds7

About N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide

N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide (PubChem CID 106675322) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide
PubChem CID106675322
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC NameN-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide
SMILESCOC(C)(C)CCNc1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C13H21ClN2O3S/c1-13(2,19-3)7-8-15-10-5-6-12(11(14)9-10)16-20(4,17)18/h5-6,9,15-16H,7-8H2,1-4H3
InChIKeyIOCWHQRAIDQDBS-UHFFFAOYSA-N
XLogP2.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
CID 113269164
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140
N-[2-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide
CID 106675317
3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 107572836
N-[2-chloro-4-[(2-chlorophenyl)methylamino]phenyl]methanesulfonamide
CID 43744735
N-[2-chloro-4-(propan-2-ylamino)phenyl]methanesulfonamide
CID 43744799
N-[2-chloro-4-[(3-hydroxy-3-methylbutan-2-yl)amino]phenyl]methanesulfonamide
CID 65337880
N-[2-chloro-4-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide
CID 115762749
N-[2-chloro-4-[(5-ethylfuran-2-yl)methylamino]phenyl]methanesulfonamide
CID 62346171
N-[2-chloro-4-(thiophen-2-ylmethylamino)phenyl]methanesulfonamide
CID 43744756
N-[2-chloro-4-(3-methylbutan-2-ylamino)phenyl]methanesulfonamide
CID 43744787
N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide
CID 107445229

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide (CID 106675322) is N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide is COC(C)(C)CCNc1ccc(NS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide?
The InChIKey is IOCWHQRAIDQDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3S/c1-13(2,19-3)7-8-15-10-5-6-12(11(14)9-10)16-20(4,17)18/h5-6,9,15-16H,7-8H2,1-4H3.
What are the key properties of N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide?
N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide has a molecular weight of 320.84 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 106675322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).