2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide

C14H13Cl2N3O5S — CID 133308108

IUPAC2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H13Cl2N3O5S/c15-9-3-8(4-10(16)5-9)13(20)7-18-12-2-1-11(19(21)22)6-14(12)25(17,23)24/h1-6,13,18,20H,7H2,(H2,17,23,24)
InChIKeyIRSXGETWBBEXSC-UHFFFAOYSA-N
MW406.25 g/mol
LogP2.69
Rot. Bonds6

About 2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide

2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide (PubChem CID 133308108) has the molecular formula C14H13Cl2N3O5S and a molecular weight of 406.25 g/mol. Its IUPAC name is 2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
PubChem CID133308108
Molecular FormulaC14H13Cl2N3O5S
Molecular Weight406.25 g/mol
Exact Mass405.00
IUPAC Name2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H13Cl2N3O5S/c15-9-3-8(4-10(16)5-9)13(20)7-18-12-2-1-11(19(21)22)6-14(12)25(17,23)24/h1-6,13,18,20H,7H2,(H2,17,23,24)
InChIKeyIRSXGETWBBEXSC-UHFFFAOYSA-N
XLogP2.69
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[(2-hydroxy-3-phenylpropyl)amino]-5-nitrobenzenesulfonamide
CID 133300989
1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol
CID 133308203
2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 55377873
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonamide
CID 168597285
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol
CID 47051887
(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383
2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
CID 115344898
1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol
CID 133430931
N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 133308155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide (CID 133308108) is 2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide?
The InChIKey is IRSXGETWBBEXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O5S/c15-9-3-8(4-10(16)5-9)13(20)7-18-12-2-1-11(19(21)22)6-14(12)25(17,23)24/h1-6,13,18,20H,7H2,(H2,17,23,24).
What are the key properties of 2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide?
2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide has a molecular weight of 406.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133308108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).