N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide

C18H18N4O2S — CID 123313990

IUPACN-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc2c(C(CCC#N)c3ccccc3)[nH]nc12
InChIInChI=1S/C18H18N4O2S/c1-25(23,24)22-16-11-5-9-15-17(20-21-18(15)16)14(10-6-12-19)13-7-3-2-4-8-13/h2-5,7-9,11,14,22H,6,10H2,1H3,(H,20,21)
InChIKeyXBTJGTLANQVULR-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.37
Rot. Bonds6

About N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide

N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide (PubChem CID 123313990) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide
PubChem CID123313990
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc2c(C(CCC#N)c3ccccc3)[nH]nc12
InChIInChI=1S/C18H18N4O2S/c1-25(23,24)22-16-11-5-9-15-17(20-21-18(15)16)14(10-6-12-19)13-7-3-2-4-8-13/h2-5,7-9,11,14,22H,6,10H2,1H3,(H,20,21)
InChIKeyXBTJGTLANQVULR-UHFFFAOYSA-N
XLogP3.37
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide?
The IUPAC name of N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide (CID 123313990) is N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide is CS(=O)(=O)Nc1cccc2c(C(CCC#N)c3ccccc3)[nH]nc12.
What is the InChIKey of N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide?
The InChIKey is XBTJGTLANQVULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-25(23,24)22-16-11-5-9-15-17(20-21-18(15)16)14(10-6-12-19)13-7-3-2-4-8-13/h2-5,7-9,11,14,22H,6,10H2,1H3,(H,20,21).
What are the key properties of N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide?
N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide has a molecular weight of 354.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyano-1-phenylpropyl)-2H-indazol-7-yl]methanesulfonamide is sourced from PubChem (CID 123313990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).