1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea

C26H25N5O3S — CID 118514034

IUPAC1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1cccc(Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C26H25N5O3S/c1-31(23-15-13-20(14-16-23)30-26(32)29-19-7-3-2-4-8-19)24-11-5-9-21(17-24)28-22-10-6-12-25(18-22)35(27,33)34/h2-18,28H,1H3,(H2,27,33,34)(H2,29,30,32)
InChIKeyPBQOJQNZKDNHSG-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.49
Rot. Bonds7

About 1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea

1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea (PubChem CID 118514034) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea
PubChem CID118514034
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1cccc(Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C26H25N5O3S/c1-31(23-15-13-20(14-16-23)30-26(32)29-19-7-3-2-4-8-19)24-11-5-9-21(17-24)28-22-10-6-12-25(18-22)35(27,33)34/h2-18,28H,1H3,(H2,27,33,34)(H2,29,30,32)
InChIKeyPBQOJQNZKDNHSG-UHFFFAOYSA-N
XLogP5.49
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea
CID 118514038
N'-methyl-N'-phenyl-N-(4-sulfamoylphenyl)oxamide
CID 108508706
2-methyl-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 61266531
1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
(2R)-3-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 80750323
1-(4-piperidin-1-ylphenyl)-3-(3-sulfamoylphenyl)urea
CID 71896243
1-[(2R)-1-phenylbutan-2-yl]-3-(3-sulfamoylphenyl)urea
CID 129396881
4-acetamido-N-(3-sulfamoylphenyl)benzamide
CID 4067351
N-[4-[[4-(N-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986157
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)urea
CID 122150681
(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366210
(3R)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366211

Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea (CID 118514034) is 1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea is CN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1cccc(Nc2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea?
The InChIKey is PBQOJQNZKDNHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-31(23-15-13-20(14-16-23)30-26(32)29-19-7-3-2-4-8-19)24-11-5-9-21(17-24)28-22-10-6-12-25(18-22)35(27,33)34/h2-18,28H,1H3,(H2,27,33,34)(H2,29,30,32).
What are the key properties of 1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea?
1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea has a molecular weight of 487.59 g/mol, XLogP of 5.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea is sourced from PubChem (CID 118514034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).