N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide

C21H36N2O3S — CID 70939474

IUPACN-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide
SMILESCCCCOc1ccc(NCC2CCC(NS(=O)(=O)C(C)CC)CC2)cc1
InChIInChI=1S/C21H36N2O3S/c1-4-6-15-26-21-13-11-19(12-14-21)22-16-18-7-9-20(10-8-18)23-27(24,25)17(3)5-2/h11-14,17-18,20,22-23H,4-10,15-16H2,1-3H3
InChIKeyTXMUUAQQTOEZBI-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.55
Rot. Bonds11

About N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide

N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide (PubChem CID 70939474) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide
PubChem CID70939474
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC NameN-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide
SMILESCCCCOc1ccc(NCC2CCC(NS(=O)(=O)C(C)CC)CC2)cc1
InChIInChI=1S/C21H36N2O3S/c1-4-6-15-26-21-13-11-19(12-14-21)22-16-18-7-9-20(10-8-18)23-27(24,25)17(3)5-2/h11-14,17-18,20,22-23H,4-10,15-16H2,1-3H3
InChIKeyTXMUUAQQTOEZBI-UHFFFAOYSA-N
XLogP4.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-(cyanomethoxy)anilino]methyl]cyclohexyl]butane-2-sulfonamide
CID 70938968
N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939123
N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59230320
N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70939329
N-[4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939085
N-[4-[(1,3-benzoxazol-5-ylamino)methyl]cyclohexyl]propane-2-sulfonamide
CID 59230270
N-cyclohexylbutane-2-sulfonamide
CID 59716186
2-methyl-N-[4-[(4-propan-2-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70938806
N-[4-[[3-(cyclopropylmethoxy)-4-methylanilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59230354
N-[4-[[4-(4,5-dichloroimidazol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 118376576
N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline
CID 54799314
N-[4-(cyclopropylmethoxy)phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20630584

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide?
The IUPAC name of N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide (CID 70939474) is N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide.
What is the SMILES notation for N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide?
The canonical SMILES for N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide is CCCCOc1ccc(NCC2CCC(NS(=O)(=O)C(C)CC)CC2)cc1.
What is the InChIKey of N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide?
The InChIKey is TXMUUAQQTOEZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3S/c1-4-6-15-26-21-13-11-19(12-14-21)22-16-18-7-9-20(10-8-18)23-27(24,25)17(3)5-2/h11-14,17-18,20,22-23H,4-10,15-16H2,1-3H3.
What are the key properties of N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide?
N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide has a molecular weight of 396.60 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide is sourced from PubChem (CID 70939474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).