N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide

C30H32N2O3S2 — CID 17246660

IUPACN-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H32N2O3S2/c1-22-8-10-25(11-9-22)21-32(37(2,34)35)27-12-13-28-26(19-27)20-29(36-28)30(33)31-16-14-24(15-17-31)18-23-6-4-3-5-7-23/h3-13,19-20,24H,14-18,21H2,1-2H3
InChIKeyBQYLTAMTECNPAH-UHFFFAOYSA-N
MW532.73 g/mol
LogP6.27
Rot. Bonds7

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

N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide (PubChem CID 17246660) has the molecular formula C30H32N2O3S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
PubChem CID17246660
Molecular FormulaC30H32N2O3S2
Molecular Weight532.73 g/mol
Exact Mass532.19
IUPAC NameN-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H32N2O3S2/c1-22-8-10-25(11-9-22)21-32(37(2,34)35)27-12-13-28-26(19-27)20-29(36-28)30(33)31-16-14-24(15-17-31)18-23-6-4-3-5-7-23/h3-13,19-20,24H,14-18,21H2,1-2H3
InChIKeyBQYLTAMTECNPAH-UHFFFAOYSA-N
XLogP6.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 17246766
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 17246686
N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246614
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 17246595
N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246628
N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide
CID 50810660
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(3,4-difluorophenyl)methanesulfonamide
CID 6500027
5-[benzyl(methylsulfonyl)amino]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 50810462
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1000027
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 126009765

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide (CID 17246660) is N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide is Cc1ccc(CN(c2ccc3sc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide?
The InChIKey is BQYLTAMTECNPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S2/c1-22-8-10-25(11-9-22)21-32(37(2,34)35)27-12-13-28-26(19-27)20-29(36-28)30(33)31-16-14-24(15-17-31)18-23-6-4-3-5-7-23/h3-13,19-20,24H,14-18,21H2,1-2H3.
What are the key properties of N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide?
N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide has a molecular weight of 532.73 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 17246660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).