4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide

C25H31BrCl2N2O4S — CID 46371286

IUPAC4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide
SMILESCOCCCNC(=O)C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H31BrCl2N2O4S/c1-34-15-3-14-29-25(31)19-8-6-18(7-9-19)16-30(17-22-23(27)4-2-5-24(22)28)35(32,33)21-12-10-20(26)11-13-21/h2,4-5,10-13,18-19H,3,6-9,14-17H2,1H3,(H,29,31)
InChIKeyULKLZTBABIDDSK-UHFFFAOYSA-N
MW606.41 g/mol
LogP5.91
Rot. Bonds11

About 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide

4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide (PubChem CID 46371286) has the molecular formula C25H31BrCl2N2O4S and a molecular weight of 606.41 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide
PubChem CID46371286
Molecular FormulaC25H31BrCl2N2O4S
Molecular Weight606.41 g/mol
Exact Mass604.06
IUPAC Name4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide
SMILESCOCCCNC(=O)C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H31BrCl2N2O4S/c1-34-15-3-14-29-25(31)19-8-6-18(7-9-19)16-30(17-22-23(27)4-2-5-24(22)28)35(32,33)21-12-10-20(26)11-13-21/h2,4-5,10-13,18-19H,3,6-9,14-17H2,1H3,(H,29,31)
InChIKeyULKLZTBABIDDSK-UHFFFAOYSA-N
XLogP5.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.41
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide 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 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide (CID 46371286) is 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide is COCCCNC(=O)C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide?
The InChIKey is ULKLZTBABIDDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrCl2N2O4S/c1-34-15-3-14-29-25(31)19-8-6-18(7-9-19)16-30(17-22-23(27)4-2-5-24(22)28)35(32,33)21-12-10-20(26)11-13-21/h2,4-5,10-13,18-19H,3,6-9,14-17H2,1H3,(H,29,31).
What are the key properties of 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide?
4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide has a molecular weight of 606.41 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 46371286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).