2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide

C25H30N4O3S2 — CID 55622516

IUPAC2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C25H30N4O3S2/c1-33-16-15-23(28-34(31,32)20-11-6-3-7-12-20)25(30)27-22-13-8-14-24-21(22)17-26-29(24)18-19-9-4-2-5-10-19/h2-7,9-12,17,22-23,28H,8,13-16,18H2,1H3,(H,27,30)
InChIKeyFQNWLBUZYLJQNI-UHFFFAOYSA-N
MW498.67 g/mol
LogP3.53
Rot. Bonds10

About 2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide

2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide (PubChem CID 55622516) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide
PubChem CID55622516
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC Name2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C25H30N4O3S2/c1-33-16-15-23(28-34(31,32)20-11-6-3-7-12-20)25(30)27-22-13-8-14-24-21(22)17-26-29(24)18-19-9-4-2-5-10-19/h2-7,9-12,17,22-23,28H,8,13-16,18H2,1H3,(H,27,30)
InChIKeyFQNWLBUZYLJQNI-UHFFFAOYSA-N
XLogP3.53
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-(cyclopropylsulfamoyl)benzamide
CID 167879462
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46424726
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
N-[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-phenylpropanamide
CID 110237441
1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide
CID 167830345
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylsulfanylpropanamide
CID 46402155
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(1-hydroxybutan-2-yl)urea
CID 110892499
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[(3-chlorophenyl)sulfonylamino]propanamide
CID 55637344
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55622399
1-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-methylphenyl)urea
CID 51939747

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide (CID 55622516) is 2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCc2c1cnn2Cc1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide?
The InChIKey is FQNWLBUZYLJQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-33-16-15-23(28-34(31,32)20-11-6-3-7-12-20)25(30)27-22-13-8-14-24-21(22)17-26-29(24)18-19-9-4-2-5-10-19/h2-7,9-12,17,22-23,28H,8,13-16,18H2,1H3,(H,27,30).
What are the key properties of 2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide?
2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide has a molecular weight of 498.67 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 55622516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).