4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide

C11H16ClNO3S — CID 102704211

IUPAC4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(CCl)ccc1S(=O)(=O)NC(C)C
InChIInChI=1S/C11H16ClNO3S/c1-8(2)13-17(14,15)11-5-4-9(7-12)6-10(11)16-3/h4-6,8,13H,7H2,1-3H3
InChIKeyILBASOHVQMPGAM-UHFFFAOYSA-N
MW277.77 g/mol
LogP2.12
Rot. Bonds5

About 4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide

4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide (PubChem CID 102704211) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
PubChem CID102704211
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(CCl)ccc1S(=O)(=O)NC(C)C
InChIInChI=1S/C11H16ClNO3S/c1-8(2)13-17(14,15)11-5-4-9(7-12)6-10(11)16-3/h4-6,8,13H,7H2,1-3H3
InChIKeyILBASOHVQMPGAM-UHFFFAOYSA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 52.12
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

2-methoxy-N,4-di(propan-2-yl)benzenesulfonamide
CID 110758402
N-butan-2-yl-2-methoxy-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 102704456
4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 102704201
4-(aminomethyl)-2-methoxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053827
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079744
1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine
CID 102704166
5-(chloromethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 105118065
4-(ethylaminomethyl)-2-methoxy-N-pentan-2-ylbenzenesulfonamide
CID 106046618
4-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methoxybenzenesulfonamide
CID 106054924
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083935
4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704233
4-(chloromethyl)-N-cyclopentyl-2-methoxy-N-methylbenzenesulfonamide
CID 102704178

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide (CID 102704211) is 4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide is COc1cc(CCl)ccc1S(=O)(=O)NC(C)C.
What is the InChIKey of 4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ILBASOHVQMPGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c1-8(2)13-17(14,15)11-5-4-9(7-12)6-10(11)16-3/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide has a molecular weight of 277.77 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 102704211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).