4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide

C28H33FN6O4S — CID 172794277

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
SMILESCOCCNc1cc(N(C)CCN(C)C)ccc1C(=O)Nn1ncc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C28H33FN6O4S/c1-33(2)13-14-34(3)22-8-10-25(26(18-22)30-12-15-39-4)28(36)32-35-27-11-9-24(16-20(27)19-31-35)40(37,38)23-7-5-6-21(29)17-23/h5-11,16-19,30H,12-15H2,1-4H3,(H,32,36)
InChIKeyPZGXJTSVKOKSAN-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.45
Rot. Bonds12

About 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide

4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide (PubChem CID 172794277) has the molecular formula C28H33FN6O4S and a molecular weight of 568.68 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
PubChem CID172794277
Molecular FormulaC28H33FN6O4S
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
SMILESCOCCNc1cc(N(C)CCN(C)C)ccc1C(=O)Nn1ncc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C28H33FN6O4S/c1-33(2)13-14-34(3)22-8-10-25(26(18-22)30-12-15-39-4)28(36)32-35-27-11-9-24(16-20(27)19-31-35)40(37,38)23-7-5-6-21(29)17-23/h5-11,16-19,30H,12-15H2,1-4H3,(H,32,36)
InChIKeyPZGXJTSVKOKSAN-UHFFFAOYSA-N
XLogP3.45
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide
CID 172799640
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-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide
CID 172705312
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide
CID 172741555
3-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]pyridine-4-carboxamide
CID 172806374
N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 172785203
N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide
CID 66736564
N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide
CID 172711886
2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl-methylamino]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
CID 67030982
5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid
CID 91025775
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide
CID 66735897
propyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
CID 67030689

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide (CID 172794277) is 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide is COCCNc1cc(N(C)CCN(C)C)ccc1C(=O)Nn1ncc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?
The InChIKey is PZGXJTSVKOKSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O4S/c1-33(2)13-14-34(3)22-8-10-25(26(18-22)30-12-15-39-4)28(36)32-35-27-11-9-24(16-20(27)19-31-35)40(37,38)23-7-5-6-21(29)17-23/h5-11,16-19,30H,12-15H2,1-4H3,(H,32,36).
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?
4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide has a molecular weight of 568.68 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide is sourced from PubChem (CID 172794277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).