1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea

C20H27N3O3S — CID 51936408

IUPAC1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea
SMILESCCC[C@@H](NC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H27N3O3S/c1-3-7-19(17-8-5-4-6-9-17)23-20(24)21-14-15-22-27(25,26)18-12-10-16(2)11-13-18/h4-6,8-13,19,22H,3,7,14-15H2,1-2H3,(H2,21,23,24)/t19-/m1/s1
InChIKeyJMFUYZPWGZPRLJ-LJQANCHMSA-N
MW389.52 g/mol
LogP3.11
Rot. Bonds9

About 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea

1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea (PubChem CID 51936408) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea.

Molecular Properties

Compound Name1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea
PubChem CID51936408
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea
SMILESCCC[C@@H](NC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H27N3O3S/c1-3-7-19(17-8-5-4-6-9-17)23-20(24)21-14-15-22-27(25,26)18-12-10-16(2)11-13-18/h4-6,8-13,19,22H,3,7,14-15H2,1-2H3,(H2,21,23,24)/t19-/m1/s1
InChIKeyJMFUYZPWGZPRLJ-LJQANCHMSA-N
XLogP3.11
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(benzenesulfonamido)ethyl]pentanamide
CID 119279112
N-(1-phenylbutyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 24547891
ethyl (2R)-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462805
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-phenylpropanamide
CID 33338052
1-phenylbutylurea
CID 2852079
1-[(4-methylphenyl)-phenylmethyl]-3-propylurea
CID 133230842
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-(1-phenylbutyl)benzamide
CID 24547843
1-(2-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
CID 32545082
4-(tert-butylsulfamoyl)-N-(1-phenylbutyl)benzamide
CID 24547890
2,4-dihydroxy-3,3-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide
CID 572222
(2R)-N-butyl-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 102010985
N-[3-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea?
The IUPAC name of 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea (CID 51936408) is 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea.
What is the SMILES notation for 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea?
The canonical SMILES for 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea is CCC[C@@H](NC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea?
The InChIKey is JMFUYZPWGZPRLJ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-3-7-19(17-8-5-4-6-9-17)23-20(24)21-14-15-22-27(25,26)18-12-10-16(2)11-13-18/h4-6,8-13,19,22H,3,7,14-15H2,1-2H3,(H2,21,23,24)/t19-/m1/s1.
What are the key properties of 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea?
1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea has a molecular weight of 389.52 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(1R)-1-phenylbutyl]urea is sourced from PubChem (CID 51936408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).