5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide

C27H23Cl3N2O2S3 — CID 123189508

IUPAC5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(NCCc2sc3ccc(Cl)cc3c2C)cc1Cl
InChIInChI=1S/C27H23Cl3N2O2S3/c1-14-10-23(32-37(33,34)27-16(3)20-12-18(29)5-7-26(20)36-27)22(13-21(14)30)31-9-8-24-15(2)19-11-17(28)4-6-25(19)35-24/h4-7,10-13,31-32H,8-9H2,1-3H3
InChIKeyLFGPAHWXNCGXAW-UHFFFAOYSA-N
MW610.05 g/mol
LogP9.46
Rot. Bonds7

About 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 123189508) has the molecular formula C27H23Cl3N2O2S3 and a molecular weight of 610.05 g/mol. Its IUPAC name is 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID123189508
Molecular FormulaC27H23Cl3N2O2S3
Molecular Weight610.05 g/mol
Exact Mass608.00
IUPAC Name5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(NCCc2sc3ccc(Cl)cc3c2C)cc1Cl
InChIInChI=1S/C27H23Cl3N2O2S3/c1-14-10-23(32-37(33,34)27-16(3)20-12-18(29)5-7-26(20)36-27)22(13-21(14)30)31-9-8-24-15(2)19-11-17(28)4-6-25(19)35-24/h4-7,10-13,31-32H,8-9H2,1-3H3
InChIKeyLFGPAHWXNCGXAW-UHFFFAOYSA-N
XLogP9.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.05
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide with MolForge

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Related Compounds

5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
CID 12045134
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide
CID 89104378
5-chloro-N-[3-[2-(diethylamino)ethyl]-1H-indol-7-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 25205416
N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 12045138
N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide
CID 118074437
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
5-fluoro-N-[4-fluoro-2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943437

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 123189508) is 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1cc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(NCCc2sc3ccc(Cl)cc3c2C)cc1Cl.
What is the InChIKey of 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is LFGPAHWXNCGXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3N2O2S3/c1-14-10-23(32-37(33,34)27-16(3)20-12-18(29)5-7-26(20)36-27)22(13-21(14)30)31-9-8-24-15(2)19-11-17(28)4-6-25(19)35-24/h4-7,10-13,31-32H,8-9H2,1-3H3.
What are the key properties of 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 610.05 g/mol, XLogP of 9.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 123189508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).