5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline

C15H13Cl2N3O4S — CID 89025753

IUPAC5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline
SMILESNCc1cn(S(=O)(=O)c2ccc(Cl)c(N(O)O)c2)c2ccc(Cl)cc12
InChIInChI=1S/C15H13Cl2N3O4S/c16-10-1-4-14-12(5-10)9(7-18)8-19(14)25(23,24)11-2-3-13(17)15(6-11)20(21)22/h1-6,8,21-22H,7,18H2
InChIKeyXVORWPWZAYPQSQ-UHFFFAOYSA-N
MW402.26 g/mol
LogP3.23
Rot. Bonds4

About 5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline

5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline (PubChem CID 89025753) has the molecular formula C15H13Cl2N3O4S and a molecular weight of 402.26 g/mol. Its IUPAC name is 5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline.

Molecular Properties

Compound Name5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline
PubChem CID89025753
Molecular FormulaC15H13Cl2N3O4S
Molecular Weight402.26 g/mol
Exact Mass401.00
IUPAC Name5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline
SMILESNCc1cn(S(=O)(=O)c2ccc(Cl)c(N(O)O)c2)c2ccc(Cl)cc12
InChIInChI=1S/C15H13Cl2N3O4S/c16-10-1-4-14-12(5-10)9(7-18)8-19(14)25(23,24)11-2-3-13(17)15(6-11)20(21)22/h1-6,8,21-22H,7,18H2
InChIKeyXVORWPWZAYPQSQ-UHFFFAOYSA-N
XLogP3.23
TPSA108.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline?
The IUPAC name of 5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline (CID 89025753) is 5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline.
What is the SMILES notation for 5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline?
The canonical SMILES for 5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline is NCc1cn(S(=O)(=O)c2ccc(Cl)c(N(O)O)c2)c2ccc(Cl)cc12.
What is the InChIKey of 5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline?
The InChIKey is XVORWPWZAYPQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O4S/c16-10-1-4-14-12(5-10)9(7-18)8-19(14)25(23,24)11-2-3-13(17)15(6-11)20(21)22/h1-6,8,21-22H,7,18H2.
What are the key properties of 5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline?
5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline has a molecular weight of 402.26 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline is sourced from PubChem (CID 89025753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).