N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide

C20H17ClN2O5S2 — CID 10367204

IUPACN-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide
SMILESCc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H17ClN2O5S2/c1-13-17(4-3-11-22-13)20(24)18-12-14(21)5-10-19(18)23-30(27,28)16-8-6-15(7-9-16)29(2,25)26/h3-12,23H,1-2H3
InChIKeyPBWWTQKHYGHNOV-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.48
Rot. Bonds6

About N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide

N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 10367204) has the molecular formula C20H17ClN2O5S2 and a molecular weight of 464.95 g/mol. Its IUPAC name is N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID10367204
Molecular FormulaC20H17ClN2O5S2
Molecular Weight464.95 g/mol
Exact Mass464.03
IUPAC NameN-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide
SMILESCc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H17ClN2O5S2/c1-13-17(4-3-11-22-13)20(24)18-12-14(21)5-10-19(18)23-30(27,28)16-8-6-15(7-9-16)29(2,25)26/h3-12,23H,1-2H3
InChIKeyPBWWTQKHYGHNOV-UHFFFAOYSA-N
XLogP3.48
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide (CID 10367204) is N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide is Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is PBWWTQKHYGHNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5S2/c1-13-17(4-3-11-22-13)20(24)18-12-14(21)5-10-19(18)23-30(27,28)16-8-6-15(7-9-16)29(2,25)26/h3-12,23H,1-2H3.
What are the key properties of N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide?
N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 464.95 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 10367204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).