1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea

C19H16ClN3O4S — CID 66611830

IUPAC1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea
SMILESO=C(NCc1ccc[n+]([O-])c1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3O4S/c20-15-3-7-17(8-4-15)28(26,27)18-9-5-16(6-10-18)22-19(24)21-12-14-2-1-11-23(25)13-14/h1-11,13H,12H2,(H2,21,22,24)
InChIKeyLQEYZKUJQNDKGW-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.13
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea

1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea (PubChem CID 66611830) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea
PubChem CID66611830
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea
SMILESO=C(NCc1ccc[n+]([O-])c1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3O4S/c20-15-3-7-17(8-4-15)28(26,27)18-9-5-16(6-10-18)22-19(24)21-12-14-2-1-11-23(25)13-14/h1-11,13H,12H2,(H2,21,22,24)
InChIKeyLQEYZKUJQNDKGW-UHFFFAOYSA-N
XLogP3.13
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223401
1-benzyl-3-[4-(4-propan-2-ylphenyl)sulfonylphenyl]urea
CID 155612864
1-(4-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
1-[(4-chlorophenyl)methyl]-3-(4-cyclopropylsulfonylphenyl)urea
CID 156824669
1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611091
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686
1-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47159445
1-benzyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]urea
CID 135223291
[4-(4-chlorophenyl)sulfonylphenyl]carbamic acid
CID 18450250
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea (CID 66611830) is 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea is O=C(NCc1ccc[n+]([O-])c1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea?
The InChIKey is LQEYZKUJQNDKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c20-15-3-7-17(8-4-15)28(26,27)18-9-5-16(6-10-18)22-19(24)21-12-14-2-1-11-23(25)13-14/h1-11,13H,12H2,(H2,21,22,24).
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea?
1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea has a molecular weight of 417.87 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea is sourced from PubChem (CID 66611830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).