1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea

C28H27N5O4S — CID 91595301

IUPAC1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)NN(Cc2ccccc2)c2cccc(C(N)=NO)c2)cc1
InChIInChI=1S/C28H27N5O4S/c1-38(36,37)26-13-6-5-12-25(26)21-14-16-23(17-15-21)30-28(34)31-33(19-20-8-3-2-4-9-20)24-11-7-10-22(18-24)27(29)32-35/h2-18,35H,19H2,1H3,(H2,29,32)(H2,30,31,34)
InChIKeyHETOOHQUHSUGEF-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.59
Rot. Bonds8

About 1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea

1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea (PubChem CID 91595301) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea.

Molecular Properties

Compound Name1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
PubChem CID91595301
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)NN(Cc2ccccc2)c2cccc(C(N)=NO)c2)cc1
InChIInChI=1S/C28H27N5O4S/c1-38(36,37)26-13-6-5-12-25(26)21-14-16-23(17-15-21)30-28(34)31-33(19-20-8-3-2-4-9-20)24-11-7-10-22(18-24)27(29)32-35/h2-18,35H,19H2,1H3,(H2,29,32)(H2,30,31,34)
InChIKeyHETOOHQUHSUGEF-UHFFFAOYSA-N
XLogP4.59
TPSA137.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063
2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 173237958
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756
N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 91401190
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea
CID 12967430
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 151576876
2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
CID 10145644
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide
CID 90959665
2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
CID 10211371
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
(4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
CID 10305304

Frequently Asked Questions

What is the IUPAC name of 1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea?
The IUPAC name of 1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea (CID 91595301) is 1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea.
What is the SMILES notation for 1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea?
The canonical SMILES for 1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)NN(Cc2ccccc2)c2cccc(C(N)=NO)c2)cc1.
What is the InChIKey of 1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea?
The InChIKey is HETOOHQUHSUGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-38(36,37)26-13-6-5-12-25(26)21-14-16-23(17-15-21)30-28(34)31-33(19-20-8-3-2-4-9-20)24-11-7-10-22(18-24)27(29)32-35/h2-18,35H,19H2,1H3,(H2,29,32)(H2,30,31,34).
What are the key properties of 1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea?
1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea has a molecular weight of 529.62 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea is sourced from PubChem (CID 91595301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).