N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide

C28H27N5O2S — CID 22607366

IUPACN-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide
SMILESCc1[nH]nc2ccc(-c3cncc(N(CC(N)Cc4ccccc4)S(=O)(=O)c4ccccc4)c3)cc12
InChIInChI=1S/C28H27N5O2S/c1-20-27-16-22(12-13-28(27)32-31-20)23-15-25(18-30-17-23)33(36(34,35)26-10-6-3-7-11-26)19-24(29)14-21-8-4-2-5-9-21/h2-13,15-18,24H,14,19,29H2,1H3,(H,31,32)
InChIKeyBZGOYLJUZVCLGH-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.70
Rot. Bonds8

About N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide

N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 22607366) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID22607366
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC NameN-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide
SMILESCc1[nH]nc2ccc(-c3cncc(N(CC(N)Cc4ccccc4)S(=O)(=O)c4ccccc4)c3)cc12
InChIInChI=1S/C28H27N5O2S/c1-20-27-16-22(12-13-28(27)32-31-20)23-15-25(18-30-17-23)33(36(34,35)26-10-6-3-7-11-26)19-24(29)14-21-8-4-2-5-9-21/h2-13,15-18,24H,14,19,29H2,1H3,(H,31,32)
InChIKeyBZGOYLJUZVCLGH-UHFFFAOYSA-N
XLogP4.70
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide (CID 22607366) is N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide is Cc1[nH]nc2ccc(-c3cncc(N(CC(N)Cc4ccccc4)S(=O)(=O)c4ccccc4)c3)cc12.
What is the InChIKey of N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is BZGOYLJUZVCLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-20-27-16-22(12-13-28(27)32-31-20)23-15-25(18-30-17-23)33(36(34,35)26-10-6-3-7-11-26)19-24(29)14-21-8-4-2-5-9-21/h2-13,15-18,24H,14,19,29H2,1H3,(H,31,32).
What are the key properties of N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide?
N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 497.62 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-phenylpropyl)-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 22607366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).