N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide

C27H24ClN5O3S — CID 118212221

IUPACN-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide
SMILESCN(c1ccc(Cn2ccccc2=O)cc1)c1cccc(S(=O)(=O)NCc2[nH]nc3ccc(Cl)cc23)c1
InChIInChI=1S/C27H24ClN5O3S/c1-32(21-11-8-19(9-12-21)18-33-14-3-2-7-27(33)34)22-5-4-6-23(16-22)37(35,36)29-17-26-24-15-20(28)10-13-25(24)30-31-26/h2-16,29H,17-18H2,1H3,(H,30,31)
InChIKeyKSUMMSOAYYLVLL-UHFFFAOYSA-N
MW534.04 g/mol
LogP4.67
Rot. Bonds8

About N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide

N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide (PubChem CID 118212221) has the molecular formula C27H24ClN5O3S and a molecular weight of 534.04 g/mol. Its IUPAC name is N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide
PubChem CID118212221
Molecular FormulaC27H24ClN5O3S
Molecular Weight534.04 g/mol
Exact Mass533.13
IUPAC NameN-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide
SMILESCN(c1ccc(Cn2ccccc2=O)cc1)c1cccc(S(=O)(=O)NCc2[nH]nc3ccc(Cl)cc23)c1
InChIInChI=1S/C27H24ClN5O3S/c1-32(21-11-8-19(9-12-21)18-33-14-3-2-7-27(33)34)22-5-4-6-23(16-22)37(35,36)29-17-26-24-15-20(28)10-13-25(24)30-31-26/h2-16,29H,17-18H2,1H3,(H,30,31)
InChIKeyKSUMMSOAYYLVLL-UHFFFAOYSA-N
XLogP4.67
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide?
The IUPAC name of N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide (CID 118212221) is N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide.
What is the SMILES notation for N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide?
The canonical SMILES for N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide is CN(c1ccc(Cn2ccccc2=O)cc1)c1cccc(S(=O)(=O)NCc2[nH]nc3ccc(Cl)cc23)c1.
What is the InChIKey of N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide?
The InChIKey is KSUMMSOAYYLVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3S/c1-32(21-11-8-19(9-12-21)18-33-14-3-2-7-27(33)34)22-5-4-6-23(16-22)37(35,36)29-17-26-24-15-20(28)10-13-25(24)30-31-26/h2-16,29H,17-18H2,1H3,(H,30,31).
What are the key properties of N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide?
N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide has a molecular weight of 534.04 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2H-indazol-3-yl)methyl]-3-[N-methyl-4-[(2-oxo-1-pyridinyl)methyl]anilino]benzenesulfonamide is sourced from PubChem (CID 118212221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).