5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide

C23H28ClN3O3S2 — CID 18180056

IUPAC5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(OC(C)C)c(N3CCN(C)CC3)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C23H28ClN3O3S2/c1-15(2)30-21-7-6-18(14-20(21)27-11-9-26(4)10-12-27)25-32(28,29)23-16(3)19-13-17(24)5-8-22(19)31-23/h5-8,13-15,25H,9-12H2,1-4H3
InChIKeyXIQLIQVRKNMMHE-UHFFFAOYSA-N
MW494.08 g/mol
LogP5.20
Rot. Bonds6

About 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide

5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide (PubChem CID 18180056) has the molecular formula C23H28ClN3O3S2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide
PubChem CID18180056
Molecular FormulaC23H28ClN3O3S2
Molecular Weight494.08 g/mol
Exact Mass493.13
IUPAC Name5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(OC(C)C)c(N3CCN(C)CC3)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C23H28ClN3O3S2/c1-15(2)30-21-7-6-18(14-20(21)27-11-9-26(4)10-12-27)25-32(28,29)23-16(3)19-13-17(24)5-8-22(19)31-23/h5-8,13-15,25H,9-12H2,1-4H3
InChIKeyXIQLIQVRKNMMHE-UHFFFAOYSA-N
XLogP5.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide
CID 18180067
5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
CID 6918455
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 142659771
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride
CID 67984159
5-chloro-N-[1-[2-(dimethylamino)ethyl]indol-6-yl]-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
CID 44533239
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one
CID 53325266
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
2,5-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 174398149

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide (CID 18180056) is 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2ccc(OC(C)C)c(N3CCN(C)CC3)c2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is XIQLIQVRKNMMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2/c1-15(2)30-21-7-6-18(14-20(21)27-11-9-26(4)10-12-27)25-32(28,29)23-16(3)19-13-17(24)5-8-22(19)31-23/h5-8,13-15,25H,9-12H2,1-4H3.
What are the key properties of 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide?
5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 494.08 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 18180056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).