5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide

C21H22ClN3O2S2 — CID 10182243

IUPAC5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc3[nH]cc(CCN(C)C)c3c2)sc2ccc(Cl)cc12
InChIInChI=1S/C21H22ClN3O2S2/c1-13-17-10-15(22)4-7-20(17)28-21(13)29(26,27)24-16-5-6-19-18(11-16)14(12-23-19)8-9-25(2)3/h4-7,10-12,23-24H,8-9H2,1-3H3
InChIKeyZHONXOSWPFCSGQ-UHFFFAOYSA-N
MW448.01 g/mol
LogP5.25
Rot. Bonds6

About 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 10182243) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID10182243
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC Name5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc3[nH]cc(CCN(C)C)c3c2)sc2ccc(Cl)cc12
InChIInChI=1S/C21H22ClN3O2S2/c1-13-17-10-15(22)4-7-20(17)28-21(13)29(26,27)24-16-5-6-19-18(11-16)14(12-23-19)8-9-25(2)3/h4-7,10-12,23-24H,8-9H2,1-3H3
InChIKeyZHONXOSWPFCSGQ-UHFFFAOYSA-N
XLogP5.25
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 10182243) is 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(CCN(C)C)c3c2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is ZHONXOSWPFCSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c1-13-17-10-15(22)4-7-20(17)28-21(13)29(26,27)24-16-5-6-19-18(11-16)14(12-23-19)8-9-25(2)3/h4-7,10-12,23-24H,8-9H2,1-3H3.
What are the key properties of 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 448.01 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 10182243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).