2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide

C28H31N3O4S — CID 39080307

IUPAC2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)CC(=O)Nc4ccccc4)cc3)CC2)c1C
InChIInChI=1S/C28H31N3O4S/c1-21-7-6-10-26(22(21)2)30-15-17-31(18-16-30)28(33)24-13-11-23(12-14-24)19-36(34,35)20-27(32)29-25-8-4-3-5-9-25/h3-14H,15-20H2,1-2H3,(H,29,32)
InChIKeyIXVOVNIGZDMTAU-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.82
Rot. Bonds7

About 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide

2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide (PubChem CID 39080307) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide
PubChem CID39080307
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)CC(=O)Nc4ccccc4)cc3)CC2)c1C
InChIInChI=1S/C28H31N3O4S/c1-21-7-6-10-26(22(21)2)30-15-17-31(18-16-30)28(33)24-13-11-23(12-14-24)19-36(34,35)20-27(32)29-25-8-4-3-5-9-25/h3-14H,15-20H2,1-2H3,(H,29,32)
InChIKeyIXVOVNIGZDMTAU-UHFFFAOYSA-N
XLogP3.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylsulfonyl]-N-phenylacetamide
CID 39080342
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 39075982
N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide
CID 100774007
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
4-[(2-anilino-2-oxoethyl)sulfonylmethyl]-N,N-dimethylbenzamide
CID 39080347
N-butan-2-yl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzamide
CID 109044078
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
(2-anilinophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259352
N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950596
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46394814

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide (CID 39080307) is 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide is Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)CC(=O)Nc4ccccc4)cc3)CC2)c1C.
What is the InChIKey of 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide?
The InChIKey is IXVOVNIGZDMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-21-7-6-10-26(22(21)2)30-15-17-31(18-16-30)28(33)24-13-11-23(12-14-24)19-36(34,35)20-27(32)29-25-8-4-3-5-9-25/h3-14H,15-20H2,1-2H3,(H,29,32).
What are the key properties of 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide?
2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide has a molecular weight of 505.64 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide is sourced from PubChem (CID 39080307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).