1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid

C18H24N2O8S2 — CID 87813115

IUPAC1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid
SMILESCc1cc(-c2ccc(NCC(O)S(=O)(=O)O)c(C)c2)ccc1NCC(O)S(=O)(=O)O
InChIInChI=1S/C18H24N2O8S2/c1-11-7-13(3-5-15(11)19-9-17(21)29(23,24)25)14-4-6-16(12(2)8-14)20-10-18(22)30(26,27)28/h3-8,17-22H,9-10H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyQUIHXNFNABNUGP-UHFFFAOYSA-N
MW460.53 g/mol
LogP1.21
Rot. Bonds9

About 1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid

1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid (PubChem CID 87813115) has the molecular formula C18H24N2O8S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid
PubChem CID87813115
Molecular FormulaC18H24N2O8S2
Molecular Weight460.53 g/mol
Exact Mass460.10
IUPAC Name1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid
SMILESCc1cc(-c2ccc(NCC(O)S(=O)(=O)O)c(C)c2)ccc1NCC(O)S(=O)(=O)O
InChIInChI=1S/C18H24N2O8S2/c1-11-7-13(3-5-15(11)19-9-17(21)29(23,24)25)14-4-6-16(12(2)8-14)20-10-18(22)30(26,27)28/h3-8,17-22H,9-10H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyQUIHXNFNABNUGP-UHFFFAOYSA-N
XLogP1.21
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid
CID 87813474
N-[4-[(3-chloro-2-hydroxypropyl)amino]-3-methylphenyl]methanesulfonamide
CID 168638237
3-(2,4-dimethylanilino)-2-methylpropan-1-ol
CID 115871838
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
3-(4-chloro-2-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 126846999
2-(4-fluoro-2-methylanilino)-1-(4-fluorophenyl)ethanol
CID 60721085
(2R,3R,4R)-5-(2,4-dimethylanilino)pentane-1,2,3,4-tetrol
CID 70539153
methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
CID 28638271
1-(2-methyl-4-phenylanilino)ethanol
CID 139522902
CID 145470893
CID 145470893
2-(2,4-dimethylanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 60903681
3-(4-bromo-2-methylanilino)-2-methylpropanoic acid
CID 43538414

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid (CID 87813115) is 1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid is Cc1cc(-c2ccc(NCC(O)S(=O)(=O)O)c(C)c2)ccc1NCC(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid?
The InChIKey is QUIHXNFNABNUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8S2/c1-11-7-13(3-5-15(11)19-9-17(21)29(23,24)25)14-4-6-16(12(2)8-14)20-10-18(22)30(26,27)28/h3-8,17-22H,9-10H2,1-2H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid?
1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid has a molecular weight of 460.53 g/mol, XLogP of 1.21, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid is sourced from PubChem (CID 87813115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).