1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea

C23H26N4O3S — CID 60543342

IUPAC1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(N(C)Cc2ccccc2)cc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-17(19-8-14-22(15-9-19)31(24,29)30)25-23(28)26-20-10-12-21(13-11-20)27(2)16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H2,24,29,30)(H2,25,26,28)
InChIKeyFSCQGCYJGMWVQT-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.85
Rot. Bonds7

About 1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea

1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea (PubChem CID 60543342) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea
PubChem CID60543342
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(N(C)Cc2ccccc2)cc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-17(19-8-14-22(15-9-19)31(24,29)30)25-23(28)26-20-10-12-21(13-11-20)27(2)16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H2,24,29,30)(H2,25,26,28)
InChIKeyFSCQGCYJGMWVQT-UHFFFAOYSA-N
XLogP3.85
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
1-(4-propan-2-ylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696372
(2R)-2-[benzyl(methyl)amino]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
CID 32727461
2-(N-benzyl-4-methylanilino)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 30781190
1-(3-chloro-4-methylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 24612359
1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 51944392
1-[4-(dimethylamino)-2-methylphenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55701761
1-(9H-fluoren-2-yl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea
CID 51945151
1-propan-2-yl-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea
CID 25362862
(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 8517596
1-(3-methylbutan-2-yl)-3-(4-sulfamoylphenyl)urea
CID 47120702
3,3-diphenyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 4793818

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea?
The IUPAC name of 1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea (CID 60543342) is 1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea.
What is the SMILES notation for 1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea?
The canonical SMILES for 1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea is CC(NC(=O)Nc1ccc(N(C)Cc2ccccc2)cc1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea?
The InChIKey is FSCQGCYJGMWVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17(19-8-14-22(15-9-19)31(24,29)30)25-23(28)26-20-10-12-21(13-11-20)27(2)16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H2,24,29,30)(H2,25,26,28).
What are the key properties of 1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea?
1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea has a molecular weight of 438.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea is sourced from PubChem (CID 60543342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).