3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea

C33H31N3O4S — CID 42707044

IUPAC3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
SMILESCc1ccccc1NC(=O)N(CCCNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H31N3O4S/c1-25-10-5-8-15-32(25)35-33(37)36(28-17-19-30(20-18-28)40-29-13-3-2-4-14-29)23-9-22-34-41(38,39)31-21-16-26-11-6-7-12-27(26)24-31/h2-8,10-21,24,34H,9,22-23H2,1H3,(H,35,37)
InChIKeyMGZGIEZTEPUHQF-UHFFFAOYSA-N
MW565.70 g/mol
LogP7.35
Rot. Bonds10

About 3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea

3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea (PubChem CID 42707044) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
PubChem CID42707044
Molecular FormulaC33H31N3O4S
Molecular Weight565.70 g/mol
Exact Mass565.20
IUPAC Name3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
SMILESCc1ccccc1NC(=O)N(CCCNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H31N3O4S/c1-25-10-5-8-15-32(25)35-33(37)36(28-17-19-30(20-18-28)40-29-13-3-2-4-14-29)23-9-22-34-41(38,39)31-21-16-26-11-6-7-12-27(26)24-31/h2-8,10-21,24,34H,9,22-23H2,1H3,(H,35,37)
InChIKeyMGZGIEZTEPUHQF-UHFFFAOYSA-N
XLogP7.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
CID 42707039
3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea
CID 42707086
1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea
CID 42657933
2-methyl-N-[3-[N-[(2-methylphenyl)carbamoyl]anilino]propyl]propanamide
CID 42705644
2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methylphenyl)acetamide
CID 1262151
3-(N-acetyl-4-phenoxyanilino)-N-(2-methylphenyl)propanamide
CID 113132296
N-[3-(methylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 119964824
N-(4-fluorophenyl)-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzamide
CID 42726365
N-[2-(naphthalen-2-ylsulfonylamino)ethyl]naphthalene-2-sulfonamide
CID 30170513
N-[3-(ethylsulfonylamino)propyl]naphthalene-2-sulfonamide
CID 49459732
N-(2-methylphenyl)naphthalene-2-sulfonamide
CID 3308551
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea?
The IUPAC name of 3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea (CID 42707044) is 3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea.
What is the SMILES notation for 3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea?
The canonical SMILES for 3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea is Cc1ccccc1NC(=O)N(CCCNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea?
The InChIKey is MGZGIEZTEPUHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-25-10-5-8-15-32(25)35-33(37)36(28-17-19-30(20-18-28)40-29-13-3-2-4-14-29)23-9-22-34-41(38,39)31-21-16-26-11-6-7-12-27(26)24-31/h2-8,10-21,24,34H,9,22-23H2,1H3,(H,35,37).
What are the key properties of 3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea?
3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea has a molecular weight of 565.70 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea is sourced from PubChem (CID 42707044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).