N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide

C32H37N5O5S — CID 118256211

IUPACN-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cc(OC3CCOCC3)c3c(C)[nH]nc3c2)cc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C32H37N5O5S/c1-21-4-7-26(8-5-21)43(39,40)37-14-12-36(13-15-37)29-19-23(6-9-27(29)32(38)33-3)24-18-28-31(22(2)34-35-28)30(20-24)42-25-10-16-41-17-11-25/h4-9,18-20,25H,10-17H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyWANSQISJIOSKCH-UHFFFAOYSA-N
MW603.75 g/mol
LogP4.28
Rot. Bonds7

About N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide

N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide (PubChem CID 118256211) has the molecular formula C32H37N5O5S and a molecular weight of 603.75 g/mol. Its IUPAC name is N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide
PubChem CID118256211
Molecular FormulaC32H37N5O5S
Molecular Weight603.75 g/mol
Exact Mass603.25
IUPAC NameN-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cc(OC3CCOCC3)c3c(C)[nH]nc3c2)cc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C32H37N5O5S/c1-21-4-7-26(8-5-21)43(39,40)37-14-12-36(13-15-37)29-19-23(6-9-27(29)32(38)33-3)24-18-28-31(22(2)34-35-28)30(20-24)42-25-10-16-41-17-11-25/h4-9,18-20,25H,10-17H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyWANSQISJIOSKCH-UHFFFAOYSA-N
XLogP4.28
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.75
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclobutyloxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 86970649
N-methyl-2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzamide
CID 17478604
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90506482
1-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 1077687
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-(4-bromophenyl)sulfonyl-4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine
CID 90507115
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539991
1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
CID 53497979
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168051
4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 103597241

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide?
The IUPAC name of N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide (CID 118256211) is N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide.
What is the SMILES notation for N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide?
The canonical SMILES for N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide is CNC(=O)c1ccc(-c2cc(OC3CCOCC3)c3c(C)[nH]nc3c2)cc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide?
The InChIKey is WANSQISJIOSKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5S/c1-21-4-7-26(8-5-21)43(39,40)37-14-12-36(13-15-37)29-19-23(6-9-27(29)32(38)33-3)24-18-28-31(22(2)34-35-28)30(20-24)42-25-10-16-41-17-11-25/h4-9,18-20,25H,10-17H2,1-3H3,(H,33,38)(H,34,35).
What are the key properties of N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide?
N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide has a molecular weight of 603.75 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide is sourced from PubChem (CID 118256211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).