4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide

C15H21ClFNO2S — CID 79177446

IUPAC4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
SMILESCC1CCC(N(C)S(=O)(=O)c2ccc(CCl)cc2F)CC1
InChIInChI=1S/C15H21ClFNO2S/c1-11-3-6-13(7-4-11)18(2)21(19,20)15-8-5-12(10-16)9-14(15)17/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3
InChIKeyRUSPLGJIZNUIIP-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.76
Rot. Bonds4

About 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide

4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide (PubChem CID 79177446) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
PubChem CID79177446
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
SMILESCC1CCC(N(C)S(=O)(=O)c2ccc(CCl)cc2F)CC1
InChIInChI=1S/C15H21ClFNO2S/c1-11-3-6-13(7-4-11)18(2)21(19,20)15-8-5-12(10-16)9-14(15)17/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3
InChIKeyRUSPLGJIZNUIIP-UHFFFAOYSA-N
XLogP3.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 79179448
4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide
CID 79177232
N-cyclopropyl-4-(ethylaminomethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 79187108
N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 79178549
4-(chloromethyl)-N-cyclopentyl-2-methoxy-N-methylbenzenesulfonamide
CID 102704178
2,5-difluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 60545461
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide
CID 79178566
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 79178367
1-N-cyclopropyl-2-fluoro-1-N-methylbenzene-1,4-disulfonamide
CID 47358758
N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 79180404
4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 79187287
3-amino-5-chloro-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 103050830

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide (CID 79177446) is 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide is CC1CCC(N(C)S(=O)(=O)c2ccc(CCl)cc2F)CC1.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide?
The InChIKey is RUSPLGJIZNUIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-11-3-6-13(7-4-11)18(2)21(19,20)15-8-5-12(10-16)9-14(15)17/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide?
4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide has a molecular weight of 333.86 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 79177446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).