N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide

C30H37ClN6O2S — CID 123911864

IUPACN-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)C2CCCC(N(Cc3cncn3C)c3ccc(Cl)cc3)CCC2)c1
InChIInChI=1S/C30H37ClN6O2S/c1-34-21-30(33-23-34)40(38,39)37(19-24-8-4-3-5-9-24)28-12-6-10-26(11-7-13-28)36(20-29-18-32-22-35(29)2)27-16-14-25(31)15-17-27/h3-5,8-9,14-18,21-23,26,28H,6-7,10-13,19-20H2,1-2H3
InChIKeyIFXDMCIZUSDLKC-UHFFFAOYSA-N
MW581.19 g/mol
LogP5.80
Rot. Bonds9

About N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide

N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide (PubChem CID 123911864) has the molecular formula C30H37ClN6O2S and a molecular weight of 581.19 g/mol. Its IUPAC name is N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide
PubChem CID123911864
Molecular FormulaC30H37ClN6O2S
Molecular Weight581.19 g/mol
Exact Mass580.24
IUPAC NameN-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)C2CCCC(N(Cc3cncn3C)c3ccc(Cl)cc3)CCC2)c1
InChIInChI=1S/C30H37ClN6O2S/c1-34-21-30(33-23-34)40(38,39)37(19-24-8-4-3-5-9-24)28-12-6-10-26(11-7-13-28)36(20-29-18-32-22-35(29)2)27-16-14-25(31)15-17-27/h3-5,8-9,14-18,21-23,26,28H,6-7,10-13,19-20H2,1-2H3
InChIKeyIFXDMCIZUSDLKC-UHFFFAOYSA-N
XLogP5.80
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.19
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide (CID 123911864) is N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(Cc2ccccc2)C2CCCC(N(Cc3cncn3C)c3ccc(Cl)cc3)CCC2)c1.
What is the InChIKey of N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is IFXDMCIZUSDLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O2S/c1-34-21-30(33-23-34)40(38,39)37(19-24-8-4-3-5-9-24)28-12-6-10-26(11-7-13-28)36(20-29-18-32-22-35(29)2)27-16-14-25(31)15-17-27/h3-5,8-9,14-18,21-23,26,28H,6-7,10-13,19-20H2,1-2H3.
What are the key properties of N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide?
N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 581.19 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 123911864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).