3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid

C15H13Cl3N2O4S — CID 168639537

IUPAC3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc2c1[nH]c1c(NCC(O)CCl)cc(Cl)cc12
InChIInChI=1S/C15H13Cl3N2O4S/c16-5-9(21)6-19-12-3-7(17)1-10-11-2-8(18)4-13(25(22,23)24)15(11)20-14(10)12/h1-4,9,19-21H,5-6H2,(H,22,23,24)
InChIKeyGWKSGSLDCCNYFM-UHFFFAOYSA-N
MW423.71 g/mol
LogP3.89
Rot. Bonds5

About 3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid

3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid (PubChem CID 168639537) has the molecular formula C15H13Cl3N2O4S and a molecular weight of 423.71 g/mol. Its IUPAC name is 3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid
PubChem CID168639537
Molecular FormulaC15H13Cl3N2O4S
Molecular Weight423.71 g/mol
Exact Mass421.97
IUPAC Name3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc2c1[nH]c1c(NCC(O)CCl)cc(Cl)cc12
InChIInChI=1S/C15H13Cl3N2O4S/c16-5-9(21)6-19-12-3-7(17)1-10-11-2-8(18)4-13(25(22,23)24)15(11)20-14(10)12/h1-4,9,19-21H,5-6H2,(H,22,23,24)
InChIKeyGWKSGSLDCCNYFM-UHFFFAOYSA-N
XLogP3.89
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.71
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid (CID 168639537) is 3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid is O=S(=O)(O)c1cc(Cl)cc2c1[nH]c1c(NCC(O)CCl)cc(Cl)cc12.
What is the InChIKey of 3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid?
The InChIKey is GWKSGSLDCCNYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2O4S/c16-5-9(21)6-19-12-3-7(17)1-10-11-2-8(18)4-13(25(22,23)24)15(11)20-14(10)12/h1-4,9,19-21H,5-6H2,(H,22,23,24).
What are the key properties of 3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid has a molecular weight of 423.71 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-[(3-chloro-2-hydroxypropyl)amino]-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168639537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).