1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea

C19H16ClN3O3S — CID 71655773

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea
SMILESO=C(NCc1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H16ClN3O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,22,23,24)
InChIKeyIFVRRQXTRKXSGA-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea

1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea (PubChem CID 71655773) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea
PubChem CID71655773
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea
SMILESO=C(NCc1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H16ClN3O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,22,23,24)
InChIKeyIFVRRQXTRKXSGA-UHFFFAOYSA-N
XLogP3.89
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea (CID 71655773) is 1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea is O=C(NCc1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea?
The InChIKey is IFVRRQXTRKXSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,22,23,24).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea?
1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea has a molecular weight of 401.88 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-[(6-chloro-3-pyridinyl)methyl]urea is sourced from PubChem (CID 71655773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).