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

C20H19N3O3S — CID 71655768

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea
SMILESCc1ccncc1CNC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19N3O3S/c1-15-11-12-21-13-16(15)14-22-20(24)23-17-7-9-19(10-8-17)27(25,26)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,22,23,24)
InChIKeyWMJFKRBDFKQMCC-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.54
Rot. Bonds5

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

1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea (PubChem CID 71655768) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea
PubChem CID71655768
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea
SMILESCc1ccncc1CNC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19N3O3S/c1-15-11-12-21-13-16(15)14-22-20(24)23-17-7-9-19(10-8-17)27(25,26)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,22,23,24)
InChIKeyWMJFKRBDFKQMCC-UHFFFAOYSA-N
XLogP3.54
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea (CID 71655768) is 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea is Cc1ccncc1CNC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea?
The InChIKey is WMJFKRBDFKQMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-15-11-12-21-13-16(15)14-22-20(24)23-17-7-9-19(10-8-17)27(25,26)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea?
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methyl-3-pyridinyl)methyl]urea has a molecular weight of 381.46 g/mol, XLogP of 3.54, 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-[(4-methyl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 71655768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).