1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole

C27H32ClN4O3S- — CID 174449846

IUPAC1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole
SMILESCc1ccc(N(C(=O)c2cn(Cc3ccc(N(C)CC4CCCCC4)cc3Cl)c(C)n2)S(=O)[O-])cc1
InChIInChI=1S/C27H33ClN4O3S/c1-19-9-12-23(13-10-19)32(36(34)35)27(33)26-18-31(20(2)29-26)17-22-11-14-24(15-25(22)28)30(3)16-21-7-5-4-6-8-21/h9-15,18,21H,4-8,16-17H2,1-3H3,(H,34,35)/p-1
InChIKeyLVVXYCGUKGUYJU-UHFFFAOYSA-M
MW528.10 g/mol
LogP5.66
Rot. Bonds8

About 1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole

1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole (PubChem CID 174449846) has the molecular formula C27H32ClN4O3S- and a molecular weight of 528.10 g/mol. Its IUPAC name is 1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole.

Molecular Properties

Compound Name1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole
PubChem CID174449846
Molecular FormulaC27H32ClN4O3S-
Molecular Weight528.10 g/mol
Exact Mass527.19
IUPAC Name1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole
SMILESCc1ccc(N(C(=O)c2cn(Cc3ccc(N(C)CC4CCCCC4)cc3Cl)c(C)n2)S(=O)[O-])cc1
InChIInChI=1S/C27H33ClN4O3S/c1-19-9-12-23(13-10-19)32(36(34)35)27(33)26-18-31(20(2)29-26)17-22-11-14-24(15-25(22)28)30(3)16-21-7-5-4-6-8-21/h9-15,18,21H,4-8,16-17H2,1-3H3,(H,34,35)/p-1
InChIKeyLVVXYCGUKGUYJU-UHFFFAOYSA-M
XLogP5.66
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.10
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole?
The IUPAC name of 1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole (CID 174449846) is 1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole.
What is the SMILES notation for 1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole?
The canonical SMILES for 1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole is Cc1ccc(N(C(=O)c2cn(Cc3ccc(N(C)CC4CCCCC4)cc3Cl)c(C)n2)S(=O)[O-])cc1.
What is the InChIKey of 1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole?
The InChIKey is LVVXYCGUKGUYJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33ClN4O3S/c1-19-9-12-23(13-10-19)32(36(34)35)27(33)26-18-31(20(2)29-26)17-22-11-14-24(15-25(22)28)30(3)16-21-7-5-4-6-8-21/h9-15,18,21H,4-8,16-17H2,1-3H3,(H,34,35)/p-1.
What are the key properties of 1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole?
1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole has a molecular weight of 528.10 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-[cyclohexylmethyl(methyl)amino]phenyl]methyl]-2-methyl-4-[(4-methylphenyl)-sulfinatocarbamoyl]imidazole is sourced from PubChem (CID 174449846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).