hexyl 4-(dimethylsulfamoylamino)benzoate

C15H24N2O4S — CID 110443478

IUPAChexyl 4-(dimethylsulfamoylamino)benzoate
SMILESCCCCCCOC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C15H24N2O4S/c1-4-5-6-7-12-21-15(18)13-8-10-14(11-9-13)16-22(19,20)17(2)3/h8-11,16H,4-7,12H2,1-3H3
InChIKeyWHHDIWGKMMCREF-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.64
Rot. Bonds9

About hexyl 4-(dimethylsulfamoylamino)benzoate

hexyl 4-(dimethylsulfamoylamino)benzoate (PubChem CID 110443478) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is hexyl 4-(dimethylsulfamoylamino)benzoate.

Molecular Properties

Compound Namehexyl 4-(dimethylsulfamoylamino)benzoate
PubChem CID110443478
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Namehexyl 4-(dimethylsulfamoylamino)benzoate
SMILESCCCCCCOC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C15H24N2O4S/c1-4-5-6-7-12-21-15(18)13-8-10-14(11-9-13)16-22(19,20)17(2)3/h8-11,16H,4-7,12H2,1-3H3
InChIKeyWHHDIWGKMMCREF-UHFFFAOYSA-N
XLogP2.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
butyl 4-(chloromethylsulfonylamino)benzoate
CID 55245248
hexadecyl 4-iodobenzoate
CID 68623259
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
tetradecyl 4-aminobenzoate
CID 66970570
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
hexadecyl 4-formylbenzoate
CID 13404983

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(dimethylsulfamoylamino)benzoate?
The IUPAC name of hexyl 4-(dimethylsulfamoylamino)benzoate (CID 110443478) is hexyl 4-(dimethylsulfamoylamino)benzoate.
What is the SMILES notation for hexyl 4-(dimethylsulfamoylamino)benzoate?
The canonical SMILES for hexyl 4-(dimethylsulfamoylamino)benzoate is CCCCCCOC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1.
What is the InChIKey of hexyl 4-(dimethylsulfamoylamino)benzoate?
The InChIKey is WHHDIWGKMMCREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-4-5-6-7-12-21-15(18)13-8-10-14(11-9-13)16-22(19,20)17(2)3/h8-11,16H,4-7,12H2,1-3H3.
What are the key properties of hexyl 4-(dimethylsulfamoylamino)benzoate?
hexyl 4-(dimethylsulfamoylamino)benzoate has a molecular weight of 328.43 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(dimethylsulfamoylamino)benzoate is sourced from PubChem (CID 110443478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).