1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea

C20H19N3O3S — CID 66610415

IUPAC1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea
SMILESNc1cccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C20H19N3O3S/c21-16-6-4-5-15(13-16)14-22-20(24)23-17-9-11-19(12-10-17)27(25,26)18-7-2-1-3-8-18/h1-13H,14,21H2,(H2,22,23,24)
InChIKeyYVMWSCRRSBGEGL-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.42
Rot. Bonds5

About 1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea

1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea (PubChem CID 66610415) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea
PubChem CID66610415
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea
SMILESNc1cccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C20H19N3O3S/c21-16-6-4-5-15(13-16)14-22-20(24)23-17-9-11-19(12-10-17)27(25,26)18-7-2-1-3-8-18/h1-13H,14,21H2,(H2,22,23,24)
InChIKeyYVMWSCRRSBGEGL-UHFFFAOYSA-N
XLogP3.42
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
The IUPAC name of 1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea (CID 66610415) is 1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea is Nc1cccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
The InChIKey is YVMWSCRRSBGEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c21-16-6-4-5-15(13-16)14-22-20(24)23-17-9-11-19(12-10-17)27(25,26)18-7-2-1-3-8-18/h1-13H,14,21H2,(H2,22,23,24).
What are the key properties of 1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea has a molecular weight of 381.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea is sourced from PubChem (CID 66610415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).