N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide

C33H39FN6O4S — CID 172799640

IUPACN-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide
SMILESCN(CCN1CCCCC1)c1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)c1NC1CCCCO1
InChIInChI=1S/C33H39FN6O4S/c1-38(18-19-39-16-4-2-5-17-39)30-12-8-11-28(32(30)36-31-13-3-6-20-44-31)33(41)37-40-29-15-14-27(21-24(29)23-35-40)45(42,43)26-10-7-9-25(34)22-26/h7-12,14-15,21-23,31,36H,2-6,13,16-20H2,1H3,(H,37,41)
InChIKeyQRMDALCHKVNYKK-UHFFFAOYSA-N
MW634.78 g/mol
LogP5.25
Rot. Bonds10

About N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide

N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide (PubChem CID 172799640) has the molecular formula C33H39FN6O4S and a molecular weight of 634.78 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide
PubChem CID172799640
Molecular FormulaC33H39FN6O4S
Molecular Weight634.78 g/mol
Exact Mass634.27
IUPAC NameN-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide
SMILESCN(CCN1CCCCC1)c1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)c1NC1CCCCO1
InChIInChI=1S/C33H39FN6O4S/c1-38(18-19-39-16-4-2-5-17-39)30-12-8-11-28(32(30)36-31-13-3-6-20-44-31)33(41)37-40-29-15-14-27(21-24(29)23-35-40)45(42,43)26-10-7-9-25(34)22-26/h7-12,14-15,21-23,31,36H,2-6,13,16-20H2,1H3,(H,37,41)
InChIKeyQRMDALCHKVNYKK-UHFFFAOYSA-N
XLogP5.25
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide
CID 172710331
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide
CID 172741555
4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
CID 172794277
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide
CID 172705312
N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide
CID 172780075
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 172808543
2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 172718296
N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 172785203
5-fluoro-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzoic acid
CID 63207861
2-amino-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 172791698
2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide
CID 142797013
3-fluoro-N-piperidin-3-yl-N-(2-piperidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 146065125

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide?
The IUPAC name of N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide (CID 172799640) is N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide.
What is the SMILES notation for N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide?
The canonical SMILES for N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide is CN(CCN1CCCCC1)c1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)c1NC1CCCCO1.
What is the InChIKey of N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide?
The InChIKey is QRMDALCHKVNYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O4S/c1-38(18-19-39-16-4-2-5-17-39)30-12-8-11-28(32(30)36-31-13-3-6-20-44-31)33(41)37-40-29-15-14-27(21-24(29)23-35-40)45(42,43)26-10-7-9-25(34)22-26/h7-12,14-15,21-23,31,36H,2-6,13,16-20H2,1H3,(H,37,41).
What are the key properties of N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide?
N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide has a molecular weight of 634.78 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide is sourced from PubChem (CID 172799640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).