1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea

C27H27BrN4O3S — CID 145032509

IUPAC1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea
SMILESCOc1ccc(Cn2c(Br)cnc2C(Cc2ccccc2)NC(=O)NS(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27BrN4O3S/c1-19-8-14-23(15-9-19)36(34)31-27(33)30-24(16-20-6-4-3-5-7-20)26-29-17-25(28)32(26)18-21-10-12-22(35-2)13-11-21/h3-15,17,24H,16,18H2,1-2H3,(H2,30,31,33)
InChIKeyYWGSFXYRFPLLMC-UHFFFAOYSA-N
MW567.51 g/mol
LogP5.32
Rot. Bonds9

About 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea

1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea (PubChem CID 145032509) has the molecular formula C27H27BrN4O3S and a molecular weight of 567.51 g/mol. Its IUPAC name is 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea.

Molecular Properties

Compound Name1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea
PubChem CID145032509
Molecular FormulaC27H27BrN4O3S
Molecular Weight567.51 g/mol
Exact Mass566.10
IUPAC Name1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea
SMILESCOc1ccc(Cn2c(Br)cnc2C(Cc2ccccc2)NC(=O)NS(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27BrN4O3S/c1-19-8-14-23(15-9-19)36(34)31-27(33)30-24(16-20-6-4-3-5-7-20)26-29-17-25(28)32(26)18-21-10-12-22(35-2)13-11-21/h3-15,17,24H,16,18H2,1-2H3,(H2,30,31,33)
InChIKeyYWGSFXYRFPLLMC-UHFFFAOYSA-N
XLogP5.32
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate
CID 77201543
1-[1-[1-(2-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfinylurea
CID 145032611
2-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfinylpropanamide
CID 21224383
N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide
CID 143507484
6-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyridin-2-one
CID 4194648
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 77460849
methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 101437272
1-[(1S)-1-[1-(4-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950753
methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate
CID 121323995
methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate
CID 91758252
N-(1,2-diphenylethyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5174557

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea?
The IUPAC name of 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea (CID 145032509) is 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea.
What is the SMILES notation for 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea?
The canonical SMILES for 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea is COc1ccc(Cn2c(Br)cnc2C(Cc2ccccc2)NC(=O)NS(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea?
The InChIKey is YWGSFXYRFPLLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O3S/c1-19-8-14-23(15-9-19)36(34)31-27(33)30-24(16-20-6-4-3-5-7-20)26-29-17-25(28)32(26)18-21-10-12-22(35-2)13-11-21/h3-15,17,24H,16,18H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea?
1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea has a molecular weight of 567.51 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-3-(4-methylphenyl)sulfinylurea is sourced from PubChem (CID 145032509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).