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

C20H19N3O4S — CID 71655772

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C20H19N3O4S/c1-27-19-12-7-15(13-21-19)14-22-20(24)23-16-8-10-18(11-9-16)28(25,26)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H2,22,23,24)
InChIKeyRSMNNOCYZZCWMX-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.24
Rot. Bonds6

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

1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea (PubChem CID 71655772) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
PubChem CID71655772
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C20H19N3O4S/c1-27-19-12-7-15(13-21-19)14-22-20(24)23-16-8-10-18(11-9-16)28(25,26)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H2,22,23,24)
InChIKeyRSMNNOCYZZCWMX-UHFFFAOYSA-N
XLogP3.24
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea (CID 71655772) is 1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea is COc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
The InChIKey is RSMNNOCYZZCWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-27-19-12-7-15(13-21-19)14-22-20(24)23-16-8-10-18(11-9-16)28(25,26)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea?
1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea has a molecular weight of 397.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 71655772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).