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

C25H31BrCl2N2O3S — CID 45488331

IUPAC4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H31BrCl2N2O3S/c1-2-3-15-29-25(31)19-9-7-18(8-10-19)16-30(17-22-23(27)5-4-6-24(22)28)34(32,33)21-13-11-20(26)12-14-21/h4-6,11-14,18-19H,2-3,7-10,15-17H2,1H3,(H,29,31)
InChIKeyRSGHVNUSLBIQQH-UHFFFAOYSA-N
MW590.41 g/mol
LogP6.67
Rot. Bonds10

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

4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide (PubChem CID 45488331) has the molecular formula C25H31BrCl2N2O3S and a molecular weight of 590.41 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide
PubChem CID45488331
Molecular FormulaC25H31BrCl2N2O3S
Molecular Weight590.41 g/mol
Exact Mass588.06
IUPAC Name4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C25H31BrCl2N2O3S/c1-2-3-15-29-25(31)19-9-7-18(8-10-19)16-30(17-22-23(27)5-4-6-24(22)28)34(32,33)21-13-11-20(26)12-14-21/h4-6,11-14,18-19H,2-3,7-10,15-17H2,1H3,(H,29,31)
InChIKeyRSGHVNUSLBIQQH-UHFFFAOYSA-N
XLogP6.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.41
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide (CID 45488331) is 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide is CCCCNC(=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-butylcyclohexane-1-carboxamide?
The InChIKey is RSGHVNUSLBIQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrCl2N2O3S/c1-2-3-15-29-25(31)19-9-7-18(8-10-19)16-30(17-22-23(27)5-4-6-24(22)28)34(32,33)21-13-11-20(26)12-14-21/h4-6,11-14,18-19H,2-3,7-10,15-17H2,1H3,(H,29,31).
What are the key properties of 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide?
4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide has a molecular weight of 590.41 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]-N-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 45488331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).