1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea

C25H23N5O5S — CID 118951002

IUPAC1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H23N5O5S/c1-18-7-5-6-10-23(18)36(34,35)28-25(31)27-22(17-19-8-3-2-4-9-19)24-26-15-16-29(24)20-11-13-21(14-12-20)30(32)33/h2-16,22H,17H2,1H3,(H2,27,28,31)/t22-/m0/s1
InChIKeyPAVWNWKXQWLZJM-QFIPXVFZSA-N
MW505.56 g/mol
LogP4.06
Rot. Bonds8

About 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea

1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea (PubChem CID 118951002) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea
PubChem CID118951002
Molecular FormulaC25H23N5O5S
Molecular Weight505.56 g/mol
Exact Mass505.14
IUPAC Name1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H23N5O5S/c1-18-7-5-6-10-23(18)36(34,35)28-25(31)27-22(17-19-8-3-2-4-9-19)24-26-15-16-29(24)20-11-13-21(14-12-20)30(32)33/h2-16,22H,17H2,1H3,(H2,27,28,31)/t22-/m0/s1
InChIKeyPAVWNWKXQWLZJM-QFIPXVFZSA-N
XLogP4.06
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-[1-(4-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950753
1-[(1S)-1-[1-(3-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950919
1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950695
N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
1-[1-[1-(2-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfinylurea
CID 145032611
N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide
CID 145032550
[(1S)-1-[1-(3-methylphenyl)imidazol-2-yl]-3-phenylpropyl]urea
CID 145032499
(2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039223
(2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 118037856
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinolin-6-ylpropanamide
CID 122510074
3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3946638
1-methyl-3-(2-methylphenyl)sulfonyl-1-(1-phenylpropan-2-yl)urea
CID 154418525

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea?
The IUPAC name of 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea (CID 118951002) is 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea?
The canonical SMILES for 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea?
The InChIKey is PAVWNWKXQWLZJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23N5O5S/c1-18-7-5-6-10-23(18)36(34,35)28-25(31)27-22(17-19-8-3-2-4-9-19)24-26-15-16-29(24)20-11-13-21(14-12-20)30(32)33/h2-16,22H,17H2,1H3,(H2,27,28,31)/t22-/m0/s1.
What are the key properties of 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea?
1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea has a molecular weight of 505.56 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea is sourced from PubChem (CID 118951002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).