2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C24H29N3O7S — CID 17337916

IUPAC2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)c1
InChIInChI=1S/C24H29N3O7S/c1-15(26-27-35(31,32)22-14-18(33-2)12-13-21(22)34-3)16-8-10-17(11-9-16)25-23(28)19-6-4-5-7-20(19)24(29)30/h8-14,19-20,27H,4-7H2,1-3H3,(H,25,28)(H,29,30)/b26-15+
InChIKeyAGMBLDROBTUITG-CVKSISIWSA-N
MW503.58 g/mol
LogP3.24
Rot. Bonds9

About 2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 17337916) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID17337916
Molecular FormulaC24H29N3O7S
Molecular Weight503.58 g/mol
Exact Mass503.17
IUPAC Name2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)c1
InChIInChI=1S/C24H29N3O7S/c1-15(26-27-35(31,32)22-14-18(33-2)12-13-21(22)34-3)16-8-10-17(11-9-16)25-23(28)19-6-4-5-7-20(19)24(29)30/h8-14,19-20,27H,4-7H2,1-3H3,(H,25,28)(H,29,30)/b26-15+
InChIKeyAGMBLDROBTUITG-CVKSISIWSA-N
XLogP3.24
TPSA143.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 23100951
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1304529
2-[(3-fluoro-4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43529188
N-[4-(cyclopropanecarbonyl)phenyl]-2,5-dimethoxybenzenesulfonamide
CID 110604225
N-[4-[(Z)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]phenyl]-4-methoxybenzamide
CID 6381588
N-(4-methoxyphenyl)-2-methylcyclohexane-1-carboxamide
CID 4262812
cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41097683
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-[4-(dimethylamino)phenyl]acetamide
CID 110407286
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 135647669
2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2967476
2,5-dimethoxy-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 768909

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 17337916) is 2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)c1.
What is the InChIKey of 2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is AGMBLDROBTUITG-CVKSISIWSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-15(26-27-35(31,32)22-14-18(33-2)12-13-21(22)34-3)16-8-10-17(11-9-16)25-23(28)19-6-4-5-7-20(19)24(29)30/h8-14,19-20,27H,4-7H2,1-3H3,(H,25,28)(H,29,30)/b26-15+.
What are the key properties of 2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 503.58 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 17337916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).