N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid

C23H41ClN2O4S — CID 158708751

IUPACN-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid
SMILESCCCCN(CCCC)S(=O)(=O)c1cc(C(=O)O)ccc1Cl.CCCCNCCCC
InChIInChI=1S/C15H22ClNO4S.C8H19N/c1-3-5-9-17(10-6-4-2)22(20,21)14-11-12(15(18)19)7-8-13(14)16;1-3-5-7-9-8-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19);9H,3-8H2,1-2H3
InChIKeyIILJLHMWAXBBSU-UHFFFAOYSA-N
MW477.11 g/mol
LogP5.81
Rot. Bonds15

About N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid

N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid (PubChem CID 158708751) has the molecular formula C23H41ClN2O4S and a molecular weight of 477.11 g/mol. Its IUPAC name is N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid.

Molecular Properties

Compound NameN-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid
PubChem CID158708751
Molecular FormulaC23H41ClN2O4S
Molecular Weight477.11 g/mol
Exact Mass476.25
IUPAC NameN-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid
SMILESCCCCN(CCCC)S(=O)(=O)c1cc(C(=O)O)ccc1Cl.CCCCNCCCC
InChIInChI=1S/C15H22ClNO4S.C8H19N/c1-3-5-9-17(10-6-4-2)22(20,21)14-11-12(15(18)19)7-8-13(14)16;1-3-5-7-9-8-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19);9H,3-8H2,1-2H3
InChIKeyIILJLHMWAXBBSU-UHFFFAOYSA-N
XLogP5.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.11
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
4-chloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263286
N-butyl-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 35709594
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide
CID 80669261
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
N-(2-benzamidoethyl)-4-chloro-3-(diethylsulfamoyl)benzamide
CID 38202373
3-(butylsulfamoyl)-4-chlorobenzoyl chloride
CID 21316600
N-(4-tert-butylphenyl)-4-chloro-3-(diethylsulfamoyl)benzamide
CID 7914188
N-butyl-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide
CID 4233254

Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid?
The IUPAC name of N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid (CID 158708751) is N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid.
What is the SMILES notation for N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid?
The canonical SMILES for N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid is CCCCN(CCCC)S(=O)(=O)c1cc(C(=O)O)ccc1Cl.CCCCNCCCC.
What is the InChIKey of N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid?
The InChIKey is IILJLHMWAXBBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4S.C8H19N/c1-3-5-9-17(10-6-4-2)22(20,21)14-11-12(15(18)19)7-8-13(14)16;1-3-5-7-9-8-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19);9H,3-8H2,1-2H3.
What are the key properties of N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid?
N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid has a molecular weight of 477.11 g/mol, XLogP of 5.81, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid is sourced from PubChem (CID 158708751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).