N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide

C11H16ClNO2S — CID 65031169

IUPACN-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(CCl)cc1
InChIInChI=1S/C11H16ClNO2S/c1-9(2)8-16(14,15)13-11-5-3-10(7-12)4-6-11/h3-6,9,13H,7-8H2,1-2H3
InChIKeyRBPNEKKGOSYIDX-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.82
Rot. Bonds5

About N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide

N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide (PubChem CID 65031169) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide
PubChem CID65031169
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC NameN-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(CCl)cc1
InChIInChI=1S/C11H16ClNO2S/c1-9(2)8-16(14,15)13-11-5-3-10(7-12)4-6-11/h3-6,9,13H,7-8H2,1-2H3
InChIKeyRBPNEKKGOSYIDX-UHFFFAOYSA-N
XLogP2.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521723
[4-(chloromethyl)phenyl]sulfamic acid
CID 67380379
N-[4-(2-methylpropyl)phenyl]ethanesulfonamide
CID 110776672
3-chloro-N-(4-chlorophenyl)-2-methylpropane-1-sulfonamide
CID 79585905
3-chloro-2-methyl-N-(4-pentylphenyl)propane-1-sulfonamide
CID 79585956
3-chloro-N-(4-hydroxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585459
N-(4-ethylphenyl)ethanesulfonamide
CID 896511
N-[4-(cyanomethoxy)phenyl]-2-methylpropane-1-sulfonamide
CID 62997815
2-[4-[(3-chloro-2-methylpropyl)sulfonylamino]phenyl]-N-ethylacetamide
CID 79556556
propyl 4-(2-methylpropylsulfonylamino)benzoate
CID 62999829
propan-2-yl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate
CID 114466358
3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide
CID 79580115

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide (CID 65031169) is N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)Nc1ccc(CCl)cc1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide?
The InChIKey is RBPNEKKGOSYIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-9(2)8-16(14,15)13-11-5-3-10(7-12)4-6-11/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide?
N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 261.77 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 65031169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).