N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide

C15H18ClN3O4S2 — CID 56532181

IUPACN-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)nc2)c(C)c1NS(C)(=O)=O
InChIInChI=1S/C15H18ClN3O4S2/c1-9-7-10(2)15(11(3)14(9)19-24(4,20)21)25(22,23)18-12-5-6-13(16)17-8-12/h5-8,18-19H,1-4H3
InChIKeyVFRQWKDYKBMGEB-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.83
Rot. Bonds5

About N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide

N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 56532181) has the molecular formula C15H18ClN3O4S2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide
PubChem CID56532181
Molecular FormulaC15H18ClN3O4S2
Molecular Weight403.91 g/mol
Exact Mass403.04
IUPAC NameN-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)nc2)c(C)c1NS(C)(=O)=O
InChIInChI=1S/C15H18ClN3O4S2/c1-9-7-10(2)15(11(3)14(9)19-24(4,20)21)25(22,23)18-12-5-6-13(16)17-8-12/h5-8,18-19H,1-4H3
InChIKeyVFRQWKDYKBMGEB-UHFFFAOYSA-N
XLogP2.83
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide (CID 56532181) is N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)nc2)c(C)c1NS(C)(=O)=O.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is VFRQWKDYKBMGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4S2/c1-9-7-10(2)15(11(3)14(9)19-24(4,20)21)25(22,23)18-12-5-6-13(16)17-8-12/h5-8,18-19H,1-4H3.
What are the key properties of N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide?
N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 403.91 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 56532181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).