1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea

C25H21N3O4S — CID 167752958

IUPAC1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea
SMILESO=C(Cc1ccc2ccccc2c1)NNC(=O)Nc1cccc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H21N3O4S/c29-24(16-18-13-14-19-7-4-5-8-20(19)15-18)27-28-25(30)26-21-9-6-12-23(17-21)33(31,32)22-10-2-1-3-11-22/h1-15,17H,16H2,(H,27,29)(H2,26,28,30)
InChIKeyMWQTWLUNOYVGTH-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.07
Rot. Bonds5

About 1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea

1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea (PubChem CID 167752958) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea
PubChem CID167752958
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea
SMILESO=C(Cc1ccc2ccccc2c1)NNC(=O)Nc1cccc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H21N3O4S/c29-24(16-18-13-14-19-7-4-5-8-20(19)15-18)27-28-25(30)26-21-9-6-12-23(17-21)33(31,32)22-10-2-1-3-11-22/h1-15,17H,16H2,(H,27,29)(H2,26,28,30)
InChIKeyMWQTWLUNOYVGTH-UHFFFAOYSA-N
XLogP4.07
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea?
The IUPAC name of 1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea (CID 167752958) is 1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea.
What is the SMILES notation for 1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea?
The canonical SMILES for 1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea is O=C(Cc1ccc2ccccc2c1)NNC(=O)Nc1cccc(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea?
The InChIKey is MWQTWLUNOYVGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-24(16-18-13-14-19-7-4-5-8-20(19)15-18)27-28-25(30)26-21-9-6-12-23(17-21)33(31,32)22-10-2-1-3-11-22/h1-15,17H,16H2,(H,27,29)(H2,26,28,30).
What are the key properties of 1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea?
1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea has a molecular weight of 459.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)phenyl]-3-[(2-naphthalen-2-ylacetyl)amino]urea is sourced from PubChem (CID 167752958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).