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

C27H28ClN3O3S2 — CID 18180067

IUPAC5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(OCc3ccccc3)c(N3CCN(C)CC3)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C27H28ClN3O3S2/c1-19-23-16-21(28)8-11-26(23)35-27(19)36(32,33)29-22-9-10-25(34-18-20-6-4-3-5-7-20)24(17-22)31-14-12-30(2)13-15-31/h3-11,16-17,29H,12-15,18H2,1-2H3
InChIKeyYHQMBEMWXXJXGQ-UHFFFAOYSA-N
MW542.13 g/mol
LogP5.99
Rot. Bonds7

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

5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide (PubChem CID 18180067) has the molecular formula C27H28ClN3O3S2 and a molecular weight of 542.13 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide
PubChem CID18180067
Molecular FormulaC27H28ClN3O3S2
Molecular Weight542.13 g/mol
Exact Mass541.13
IUPAC Name5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(OCc3ccccc3)c(N3CCN(C)CC3)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C27H28ClN3O3S2/c1-19-23-16-21(28)8-11-26(23)35-27(19)36(32,33)29-22-9-10-25(34-18-20-6-4-3-5-7-20)24(17-22)31-14-12-30(2)13-15-31/h3-11,16-17,29H,12-15,18H2,1-2H3
InChIKeyYHQMBEMWXXJXGQ-UHFFFAOYSA-N
XLogP5.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.13
LogP ≤ 55.99
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-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide
CID 18180056
5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
CID 6918455
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
1-methyl-4-(2-phenylmethoxyphenyl)piperazine
CID 58996693
5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 142659771
(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952778
5-chloro-N-[1-[2-(dimethylamino)ethyl]indol-6-yl]-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
CID 44533239
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-phenylbenzenesulfonamide
CID 18180082
N-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-2-methylbenzenesulfonamide
CID 155154126
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
N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)thieno[3,2-c]pyridine-2-sulfonamide
CID 67156708

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide (CID 18180067) is 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2ccc(OCc3ccccc3)c(N3CCN(C)CC3)c2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is YHQMBEMWXXJXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S2/c1-19-23-16-21(28)8-11-26(23)35-27(19)36(32,33)29-22-9-10-25(34-18-20-6-4-3-5-7-20)24(17-22)31-14-12-30(2)13-15-31/h3-11,16-17,29H,12-15,18H2,1-2H3.
What are the key properties of 5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide?
5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 542.13 g/mol, XLogP of 5.99, 7 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-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 18180067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).