N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide

C34H32ClN3O3S2 — CID 17246766

IUPACN-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
InChIInChI=1S/C34H32ClN3O3S2/c1-43(40,41)38(24-25-12-14-29(35)15-13-25)30-16-17-31-28(22-30)23-32(42-31)34(39)37-20-18-36(19-21-37)33(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-17,22-23,33H,18-21,24H2,1H3
InChIKeyGYGPYYRLXSPVNT-UHFFFAOYSA-N
MW630.24 g/mol
LogP7.07
Rot. Bonds8

About N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide

N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide (PubChem CID 17246766) has the molecular formula C34H32ClN3O3S2 and a molecular weight of 630.24 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
PubChem CID17246766
Molecular FormulaC34H32ClN3O3S2
Molecular Weight630.24 g/mol
Exact Mass629.16
IUPAC NameN-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
InChIInChI=1S/C34H32ClN3O3S2/c1-43(40,41)38(24-25-12-14-29(35)15-13-25)30-16-17-31-28(22-30)23-32(42-31)34(39)37-20-18-36(19-21-37)33(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-17,22-23,33H,18-21,24H2,1H3
InChIKeyGYGPYYRLXSPVNT-UHFFFAOYSA-N
XLogP7.07
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.24
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 17246660
N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246738
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
CID 17246785
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide
CID 126414076
N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide
CID 51342932
N-ethyl-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]methanesulfonamide
CID 50810721
N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide
CID 50810660
N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide
CID 50810442
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide
CID 4275208
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide (CID 17246766) is N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
The InChIKey is GYGPYYRLXSPVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O3S2/c1-43(40,41)38(24-25-12-14-29(35)15-13-25)30-16-17-31-28(22-30)23-32(42-31)34(39)37-20-18-36(19-21-37)33(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-17,22-23,33H,18-21,24H2,1H3.
What are the key properties of N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide has a molecular weight of 630.24 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 17246766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).