4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide

C19H24ClNO4S2 — CID 56953422

IUPAC4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(Cc1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClNO4S2/c1-4-17(5-2)21(27(24,25)19-12-8-16(20)9-13-19)14-15-6-10-18(11-7-15)26(3,22)23/h6-13,17H,4-5,14H2,1-3H3
InChIKeyCNNAABLRVOEXSZ-UHFFFAOYSA-N
MW429.99 g/mol
LogP4.12
Rot. Bonds8

About 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide

4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide (PubChem CID 56953422) has the molecular formula C19H24ClNO4S2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide
PubChem CID56953422
Molecular FormulaC19H24ClNO4S2
Molecular Weight429.99 g/mol
Exact Mass429.08
IUPAC Name4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(Cc1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClNO4S2/c1-4-17(5-2)21(27(24,25)19-12-8-16(20)9-13-19)14-15-6-10-18(11-7-15)26(3,22)23/h6-13,17H,4-5,14H2,1-3H3
InChIKeyCNNAABLRVOEXSZ-UHFFFAOYSA-N
XLogP4.12
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide (CID 56953422) is 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(Cc1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is CNNAABLRVOEXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4S2/c1-4-17(5-2)21(27(24,25)19-12-8-16(20)9-13-19)14-15-6-10-18(11-7-15)26(3,22)23/h6-13,17H,4-5,14H2,1-3H3.
What are the key properties of 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide?
4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 429.99 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 56953422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).