N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide

C28H28Cl2N4O7S — CID 165127597

IUPACN-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CCOCCCl)c1ccc2c(c1)c(-c1cc(O)cc(Cl)c1)nn2C1CCCCO1
InChIInChI=1S/C28H28Cl2N4O7S/c29-10-13-40-14-11-32(42(38,39)26-6-2-1-5-25(26)34(36)37)21-8-9-24-23(18-21)28(19-15-20(30)17-22(35)16-19)31-33(24)27-7-3-4-12-41-27/h1-2,5-6,8-9,15-18,27,35H,3-4,7,10-14H2
InChIKeyBJWLCLIEKLFVLN-UHFFFAOYSA-N
MW635.53 g/mol
LogP6.12
Rot. Bonds11

About N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide

N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide (PubChem CID 165127597) has the molecular formula C28H28Cl2N4O7S and a molecular weight of 635.53 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
PubChem CID165127597
Molecular FormulaC28H28Cl2N4O7S
Molecular Weight635.53 g/mol
Exact Mass634.11
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CCOCCCl)c1ccc2c(c1)c(-c1cc(O)cc(Cl)c1)nn2C1CCCCO1
InChIInChI=1S/C28H28Cl2N4O7S/c29-10-13-40-14-11-32(42(38,39)26-6-2-1-5-25(26)34(36)37)21-8-9-24-23(18-21)28(19-15-20(30)17-22(35)16-19)31-33(24)27-7-3-4-12-41-27/h1-2,5-6,8-9,15-18,27,35H,3-4,7,10-14H2
InChIKeyBJWLCLIEKLFVLN-UHFFFAOYSA-N
XLogP6.12
TPSA137.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
CID 165127905
N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
CID 165127735
N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
CID 165127582
N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
CID 165127884
5-[5-[3-(2-hydroxyethoxy)propoxy]-1-(oxan-2-yl)indazol-3-yl]pyridin-3-ol
CID 165127050
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol
CID 165127144
3-(4-chlorophenyl)-1-(oxan-2-yl)indazole-5-carbonitrile
CID 22480117
2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
CID 58097192
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192
4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol
CID 124560472
2-fluoro-5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]benzoic acid
CID 166835900

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide (CID 165127597) is N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N(CCOCCCl)c1ccc2c(c1)c(-c1cc(O)cc(Cl)c1)nn2C1CCCCO1.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?
The InChIKey is BJWLCLIEKLFVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O7S/c29-10-13-40-14-11-32(42(38,39)26-6-2-1-5-25(26)34(36)37)21-8-9-24-23(18-21)28(19-15-20(30)17-22(35)16-19)31-33(24)27-7-3-4-12-41-27/h1-2,5-6,8-9,15-18,27,35H,3-4,7,10-14H2.
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?
N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide has a molecular weight of 635.53 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-N-[3-(3-chloro-5-hydroxyphenyl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 165127597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).