4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide

C22H22ClN3O4S — CID 123728495

IUPAC4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide
SMILESCc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H22ClN3O4S/c1-14-11-17(23)6-9-19(14)20(15-3-7-18(8-4-15)31(24,29)30)12-21(25-28)16-5-10-22(27)26(2)13-16/h3-11,13,20-21H,12H2,1-2H3,(H2,24,29,30)
InChIKeyKJDMLSRKCAKRKO-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.02
Rot. Bonds7

About 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide

4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide (PubChem CID 123728495) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide
PubChem CID123728495
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide
SMILESCc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H22ClN3O4S/c1-14-11-17(23)6-9-19(14)20(15-3-7-18(8-4-15)31(24,29)30)12-21(25-28)16-5-10-22(27)26(2)13-16/h3-11,13,20-21H,12H2,1-2H3,(H2,24,29,30)
InChIKeyKJDMLSRKCAKRKO-UHFFFAOYSA-N
XLogP4.02
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide?
The IUPAC name of 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide (CID 123728495) is 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide?
The canonical SMILES for 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide is Cc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide?
The InChIKey is KJDMLSRKCAKRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-14-11-17(23)6-9-19(14)20(15-3-7-18(8-4-15)31(24,29)30)12-21(25-28)16-5-10-22(27)26(2)13-16/h3-11,13,20-21H,12H2,1-2H3,(H2,24,29,30).
What are the key properties of 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide?
4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide has a molecular weight of 459.96 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide is sourced from PubChem (CID 123728495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).