1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea

C18H17ClN4O3S — CID 3729504

IUPAC1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCc2c(Cl)cccc2-n2ccnc2)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-13-5-7-14(8-6-13)27(25,26)22-18(24)21-11-15-16(19)3-2-4-17(15)23-10-9-20-12-23/h2-10,12H,11H2,1H3,(H2,21,22,24)
InChIKeyHJKBBXKKUWEQCW-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.02
Rot. Bonds5

About 1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea

1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 3729504) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID3729504
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCc2c(Cl)cccc2-n2ccnc2)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-13-5-7-14(8-6-13)27(25,26)22-18(24)21-11-15-16(19)3-2-4-17(15)23-10-9-20-12-23/h2-10,12H,11H2,1H3,(H2,21,22,24)
InChIKeyHJKBBXKKUWEQCW-UHFFFAOYSA-N
XLogP3.02
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea (CID 3729504) is 1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NCc2c(Cl)cccc2-n2ccnc2)cc1.
What is the InChIKey of 1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is HJKBBXKKUWEQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-13-5-7-14(8-6-13)27(25,26)22-18(24)21-11-15-16(19)3-2-4-17(15)23-10-9-20-12-23/h2-10,12H,11H2,1H3,(H2,21,22,24).
What are the key properties of 1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea?
1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 404.88 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-imidazol-1-ylphenyl)methyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 3729504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).