3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide

C15H21ClFNO2S — CID 81427421

IUPAC3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CC2CC2)C(C)C)cc(CCl)c1F
InChIInChI=1S/C15H21ClFNO2S/c1-10(2)18(9-12-4-5-12)21(19,20)14-6-11(3)15(17)13(7-14)8-16/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyKUJUBJKTPCFTAD-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.68
Rot. Bonds6

About 3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide

3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 81427421) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID81427421
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CC2CC2)C(C)C)cc(CCl)c1F
InChIInChI=1S/C15H21ClFNO2S/c1-10(2)18(9-12-4-5-12)21(19,20)14-6-11(3)15(17)13(7-14)8-16/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyKUJUBJKTPCFTAD-UHFFFAOYSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide (CID 81427421) is 3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(CC2CC2)C(C)C)cc(CCl)c1F.
What is the InChIKey of 3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KUJUBJKTPCFTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-10(2)18(9-12-4-5-12)21(19,20)14-6-11(3)15(17)13(7-14)8-16/h6-7,10,12H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide?
3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 333.86 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 81427421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).