1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride

C15H11Cl2NO4S2 — CID 88924885

IUPAC1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)n(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C15H11Cl2NO4S2/c1-10-13-9-11(16)7-8-14(13)18(15(10)23(17,19)20)24(21,22)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyPJWMESKWUQZYTH-UHFFFAOYSA-N
MW404.30 g/mol
LogP3.77
Rot. Bonds3

About 1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride

1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride (PubChem CID 88924885) has the molecular formula C15H11Cl2NO4S2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride
PubChem CID88924885
Molecular FormulaC15H11Cl2NO4S2
Molecular Weight404.30 g/mol
Exact Mass402.95
IUPAC Name1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)n(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C15H11Cl2NO4S2/c1-10-13-9-11(16)7-8-14(13)18(15(10)23(17,19)20)24(21,22)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyPJWMESKWUQZYTH-UHFFFAOYSA-N
XLogP3.77
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride?
The IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride (CID 88924885) is 1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride.
What is the SMILES notation for 1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride?
The canonical SMILES for 1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride is Cc1c(S(=O)(=O)Cl)n(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of 1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride?
The InChIKey is PJWMESKWUQZYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO4S2/c1-10-13-9-11(16)7-8-14(13)18(15(10)23(17,19)20)24(21,22)12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride?
1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride has a molecular weight of 404.30 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride is sourced from PubChem (CID 88924885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).