1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea

C27H31N5O3S — CID 159363356

IUPAC1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea
SMILESCCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN(C)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H31N5O3S/c1-6-25-29-26-20(4)28-19(3)17-24(26)32(25)22-11-9-21(10-12-22)15-16-31(5)27(33)30-36(34,35)23-13-7-18(2)8-14-23/h7-14,17H,6,15-16H2,1-5H3,(H,30,33)
InChIKeyLIUSHIZNGYRJEP-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.48
Rot. Bonds7

About 1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea

1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea (PubChem CID 159363356) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea
PubChem CID159363356
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea
SMILESCCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN(C)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H31N5O3S/c1-6-25-29-26-20(4)28-19(3)17-24(26)32(25)22-11-9-21(10-12-22)15-16-31(5)27(33)30-36(34,35)23-13-7-18(2)8-14-23/h7-14,17H,6,15-16H2,1-5H3,(H,30,33)
InChIKeyLIUSHIZNGYRJEP-UHFFFAOYSA-N
XLogP4.48
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 86613469
sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide
CID 172811648
1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(3-methylbutyl)urea
CID 158582434
ethyl N-[3-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 174641346
2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 162320132
2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 67098967
tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 157222211
2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 91159372
1-methyl-3-(4-methylphenyl)sulfonyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 110747663
2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 21300433
1-[4,6-dimethyl-1-(4-methylphenyl)imidazo[4,5-c]pyridin-2-yl]ethanone
CID 157383939
N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 154562912

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea (CID 159363356) is 1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea is CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN(C)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea?
The InChIKey is LIUSHIZNGYRJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-6-25-29-26-20(4)28-19(3)17-24(26)32(25)22-11-9-21(10-12-22)15-16-31(5)27(33)30-36(34,35)23-13-7-18(2)8-14-23/h7-14,17H,6,15-16H2,1-5H3,(H,30,33).
What are the key properties of 1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea?
1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea has a molecular weight of 505.64 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 159363356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).