3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide

C25H29N5O3S — CID 26233143

IUPAC3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide
SMILESO=C(NCCn1ccnc1)c1cc(NC[C@H]2CC=CCC2)cc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C25H29N5O3S/c31-25(27-12-14-30-13-11-26-19-30)21-15-23(28-18-20-7-3-1-4-8-20)17-24(16-21)34(32,33)29-22-9-5-2-6-10-22/h1-3,5-6,9-11,13,15-17,19-20,28-29H,4,7-8,12,14,18H2,(H,27,31)/t20-/m0/s1
InChIKeyHBEMOLIYYPFAKX-FQEVSTJZSA-N
MW479.61 g/mol
LogP3.88
Rot. Bonds10

About 3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide

3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide (PubChem CID 26233143) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide.

Molecular Properties

Compound Name3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide
PubChem CID26233143
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide
SMILESO=C(NCCn1ccnc1)c1cc(NC[C@H]2CC=CCC2)cc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C25H29N5O3S/c31-25(27-12-14-30-13-11-26-19-30)21-15-23(28-18-20-7-3-1-4-8-20)17-24(16-21)34(32,33)29-22-9-5-2-6-10-22/h1-3,5-6,9-11,13,15-17,19-20,28-29H,4,7-8,12,14,18H2,(H,27,31)/t20-/m0/s1
InChIKeyHBEMOLIYYPFAKX-FQEVSTJZSA-N
XLogP3.88
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexylmethylamino)-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide
CID 26230555
N-(2-imidazol-1-ylethyl)-3-[(5-methylthiophen-2-yl)methylamino]-5-(phenylsulfamoyl)benzamide
CID 26144178
N-(2-imidazol-1-ylethyl)-3-[(2-methoxyphenyl)methylamino]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26221046
3-[(3-chlorophenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 35513232
3-[(3,4-dichlorophenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide
CID 35513286
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
N-(3-imidazol-1-ylpropyl)-3,5-bis(thiophen-2-ylsulfonylamino)benzamide
CID 4070087
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(4-imidazol-1-ylbutyl)benzamide
CID 55975766
3-[(2-chlorophenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 35513235
3,5-dibromo-N-(2-imidazol-1-ylethyl)benzamide
CID 103907789
3-(dimethylsulfamoyl)-5-[(5-ethylfuran-2-yl)methylamino]-N-(3-imidazol-1-ylpropyl)benzamide
CID 26143583
N-(3-imidazol-1-ylpropyl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 30944474

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide?
The IUPAC name of 3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide (CID 26233143) is 3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide.
What is the SMILES notation for 3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide?
The canonical SMILES for 3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide is O=C(NCCn1ccnc1)c1cc(NC[C@H]2CC=CCC2)cc(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide?
The InChIKey is HBEMOLIYYPFAKX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O3S/c31-25(27-12-14-30-13-11-26-19-30)21-15-23(28-18-20-7-3-1-4-8-20)17-24(16-21)34(32,33)29-22-9-5-2-6-10-22/h1-3,5-6,9-11,13,15-17,19-20,28-29H,4,7-8,12,14,18H2,(H,27,31)/t20-/m0/s1.
What are the key properties of 3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide?
3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide has a molecular weight of 479.61 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide is sourced from PubChem (CID 26233143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).