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

C15H22ClNO3S — CID 102704233

IUPAC4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(CCl)ccc1S(=O)(=O)N(CC1CC1)C(C)C
InChIInChI=1S/C15H22ClNO3S/c1-11(2)17(10-12-4-5-12)21(18,19)15-7-6-13(9-16)8-14(15)20-3/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyCTTWGCBNFKGKKM-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.24
Rot. Bonds7

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

4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide (PubChem CID 102704233) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
PubChem CID102704233
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(CCl)ccc1S(=O)(=O)N(CC1CC1)C(C)C
InChIInChI=1S/C15H22ClNO3S/c1-11(2)17(10-12-4-5-12)21(18,19)15-7-6-13(9-16)8-14(15)20-3/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyCTTWGCBNFKGKKM-UHFFFAOYSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-(cyclopentylmethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 102704246
4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 102704201
4-(chloromethyl)-N-cyclopentyl-2-methoxy-N-methylbenzenesulfonamide
CID 102704178
4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 102704270
4-(aminomethyl)-N-(cyclopropylmethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 106996837
4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704211
1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine
CID 102704166
N-ethyl-4-(ethylaminomethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704364
4-(3-chloropropyl)-N-(cyclopropylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 62924163
2-methoxy-4-(methylaminomethyl)-N-propan-2-yl-N-propylbenzenesulfonamide
CID 102704372
4-(chloromethyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 102704190
4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide
CID 102704222

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide (CID 102704233) is 4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide is COc1cc(CCl)ccc1S(=O)(=O)N(CC1CC1)C(C)C.
What is the InChIKey of 4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The InChIKey is CTTWGCBNFKGKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-11(2)17(10-12-4-5-12)21(18,19)15-7-6-13(9-16)8-14(15)20-3/h6-8,11-12H,4-5,9-10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 102704233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).