N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide

C22H33N3O4S2 — CID 22495516

IUPACN-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide
SMILESCCCCNCCCC(NS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H33N3O4S2/c1-4-5-16-23-17-6-7-22(24-30(26,27)20-12-8-18(2)9-13-20)25-31(28,29)21-14-10-19(3)11-15-21/h8-15,22-25H,4-7,16-17H2,1-3H3
InChIKeyLMVFWSLUAXSNHW-UHFFFAOYSA-N
MW467.66 g/mol
LogP3.06
Rot. Bonds13

About N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide

N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide (PubChem CID 22495516) has the molecular formula C22H33N3O4S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide
PubChem CID22495516
Molecular FormulaC22H33N3O4S2
Molecular Weight467.66 g/mol
Exact Mass467.19
IUPAC NameN-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide
SMILESCCCCNCCCC(NS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H33N3O4S2/c1-4-5-16-23-17-6-7-22(24-30(26,27)20-12-8-18(2)9-13-20)25-31(28,29)21-14-10-19(3)11-15-21/h8-15,22-25H,4-7,16-17H2,1-3H3
InChIKeyLMVFWSLUAXSNHW-UHFFFAOYSA-N
XLogP3.06
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147
N-(1-iodohexan-2-yl)-4-methylbenzenesulfonamide
CID 11245994
N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961
N-(1-hexoxyethyl)-4-methylbenzenesulfonamide
CID 122209836
N-(1-chlorononan-2-yl)-4-methylbenzenesulfonamide
CID 25268981
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
CID 86074061
4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
CID 101389381
(2R)-N-butyl-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 102010985
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
4-methyl-N-[(5R)-non-1-en-5-yl]benzenesulfonamide
CID 42632338

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide (CID 22495516) is N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide is CCCCNCCCC(NS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide?
The InChIKey is LMVFWSLUAXSNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S2/c1-4-5-16-23-17-6-7-22(24-30(26,27)20-12-8-18(2)9-13-20)25-31(28,29)21-14-10-19(3)11-15-21/h8-15,22-25H,4-7,16-17H2,1-3H3.
What are the key properties of N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide?
N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide has a molecular weight of 467.66 g/mol, XLogP of 3.06, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 22495516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).