N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

C27H31N3O3S2 — CID 43922522

IUPACN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc(CN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C27H31N3O3S2/c1-21-17-23(20-34-25-9-4-3-5-10-25)11-12-26(21)28-27(31)24-8-6-7-22(18-24)19-29-13-15-30(16-14-29)35(2,32)33/h3-12,17-18H,13-16,19-20H2,1-2H3,(H,28,31)
InChIKeyAWTFRZHDILKUPY-UHFFFAOYSA-N
MW509.70 g/mol
LogP4.62
Rot. Bonds8

About N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43922522) has the molecular formula C27H31N3O3S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43922522
Molecular FormulaC27H31N3O3S2
Molecular Weight509.70 g/mol
Exact Mass509.18
IUPAC NameN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc(CN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C27H31N3O3S2/c1-21-17-23(20-34-25-9-4-3-5-10-25)11-12-26(21)28-27(31)24-8-6-7-22(18-24)19-29-13-15-30(16-14-29)35(2,32)33/h3-12,17-18H,13-16,19-20H2,1-2H3,(H,28,31)
InChIKeyAWTFRZHDILKUPY-UHFFFAOYSA-N
XLogP4.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920263
3-chloro-4-(methanesulfonamido)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 99949514
4-[methyl(methylsulfonyl)amino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 126186190
1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide
CID 43922515
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749
N-(4-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919706
N-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921468
2-(methanesulfonamido)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 2981252
2-[methyl(methylsulfonyl)amino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1019179
N-(2,4-dimethylpentan-3-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921351
4-(benzenesulfonamido)-3-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 30396065
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-difluorophenyl)benzamide
CID 43923148

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43922522) is N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is Cc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc(CN2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is AWTFRZHDILKUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S2/c1-21-17-23(20-34-25-9-4-3-5-10-25)11-12-26(21)28-27(31)24-8-6-7-22(18-24)19-29-13-15-30(16-14-29)35(2,32)33/h3-12,17-18H,13-16,19-20H2,1-2H3,(H,28,31).
What are the key properties of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 509.70 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43922522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).