1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide

C11H16ClFN2O2S — CID 55244680

IUPAC1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide
SMILESCC(C)N(C)c1ccc(NS(=O)(=O)CCl)cc1F
InChIInChI=1S/C11H16ClFN2O2S/c1-8(2)15(3)11-5-4-9(6-10(11)13)14-18(16,17)7-12/h4-6,8,14H,7H2,1-3H3
InChIKeyKYNOARKQWSKXPP-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.61
Rot. Bonds5

About 1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide

1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide (PubChem CID 55244680) has the molecular formula C11H16ClFN2O2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide
PubChem CID55244680
Molecular FormulaC11H16ClFN2O2S
Molecular Weight294.78 g/mol
Exact Mass294.06
IUPAC Name1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide
SMILESCC(C)N(C)c1ccc(NS(=O)(=O)CCl)cc1F
InChIInChI=1S/C11H16ClFN2O2S/c1-8(2)15(3)11-5-4-9(6-10(11)13)14-18(16,17)7-12/h4-6,8,14H,7H2,1-3H3
InChIKeyKYNOARKQWSKXPP-UHFFFAOYSA-N
XLogP2.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.61
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

1-chloro-N-(3-fluoro-4-hydroxyphenyl)methanesulfonamide
CID 64782624
2-fluoro-4-N-(1-methoxypropan-2-yl)-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 62536605
1-chloro-N-[3-(dimethylamino)-4-methylphenyl]methanesulfonamide
CID 115379001
4-N-(2-ethylbutyl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679319
ethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 61063654
4-N-benzyl-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679328
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-4-hydroxypentanamide
CID 79200604
2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid
CID 115352494
2-fluoro-1-N-methyl-4-N-[(3-methylphenyl)methyl]-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679298
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(2-hydroxyethyl)urea
CID 110894229
2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679336
4-N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679282

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide (CID 55244680) is 1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide is CC(C)N(C)c1ccc(NS(=O)(=O)CCl)cc1F.
What is the InChIKey of 1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide?
The InChIKey is KYNOARKQWSKXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2O2S/c1-8(2)15(3)11-5-4-9(6-10(11)13)14-18(16,17)7-12/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide?
1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide has a molecular weight of 294.78 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 55244680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).