N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride

C28H29ClF2N6O5S — CID 66736476

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride
SMILESCN(CCN1CCCCC1)c1ccc(C(=O)Nc2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C28H28F2N6O5S.ClH/c1-34(11-12-35-9-3-2-4-10-35)20-5-7-23(26(16-20)36(38)39)28(37)31-27-24-17-21(6-8-25(24)32-33-27)42(40,41)22-14-18(29)13-19(30)15-22;/h5-8,13-17H,2-4,9-12H2,1H3,(H2,31,32,33,37);1H
InChIKeyFIVJMXOEKSBVSR-UHFFFAOYSA-N
MW635.09 g/mol
LogP5.18
Rot. Bonds9

About N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride (PubChem CID 66736476) has the molecular formula C28H29ClF2N6O5S and a molecular weight of 635.09 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride
PubChem CID66736476
Molecular FormulaC28H29ClF2N6O5S
Molecular Weight635.09 g/mol
Exact Mass634.16
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride
SMILESCN(CCN1CCCCC1)c1ccc(C(=O)Nc2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C28H28F2N6O5S.ClH/c1-34(11-12-35-9-3-2-4-10-35)20-5-7-23(26(16-20)36(38)39)28(37)31-27-24-17-21(6-8-25(24)32-33-27)42(40,41)22-14-18(29)13-19(30)15-22;/h5-8,13-17H,2-4,9-12H2,1H3,(H2,31,32,33,37);1H
InChIKeyFIVJMXOEKSBVSR-UHFFFAOYSA-N
XLogP5.18
TPSA141.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.09
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide
CID 66737660
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide
CID 156869957
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide
CID 68672122
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(piperidin-1-ylmethyl)benzamide
CID 59437058
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide
CID 59437089
2-amino-3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]benzamide
CID 142797013
N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide
CID 66736564
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
CID 66736880
2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 66736843
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(4-propylpiperazin-1-yl)benzamide
CID 66736367
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
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
CID 66737320

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride (CID 66736476) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride is CN(CCN1CCCCC1)c1ccc(C(=O)Nc2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride?
The InChIKey is FIVJMXOEKSBVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O5S.ClH/c1-34(11-12-35-9-3-2-4-10-35)20-5-7-23(26(16-20)36(38)39)28(37)31-27-24-17-21(6-8-25(24)32-33-27)42(40,41)22-14-18(29)13-19(30)15-22;/h5-8,13-17H,2-4,9-12H2,1H3,(H2,31,32,33,37);1H.
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride has a molecular weight of 635.09 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 66736476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).