N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide

C29H35N3O3S — CID 100774007

IUPACN-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(CN(c4c(C)cccc4C)S(C)(=O)=O)cc3)CC2)c1C
InChIInChI=1S/C29H35N3O3S/c1-21-8-7-11-27(24(21)4)30-16-18-31(19-17-30)29(33)26-14-12-25(13-15-26)20-32(36(5,34)35)28-22(2)9-6-10-23(28)3/h6-15H,16-20H2,1-5H3
InChIKeyMDQDVUFZSBFVQW-UHFFFAOYSA-N
MW505.68 g/mol
LogP4.85
Rot. Bonds6

About N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide

N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide (PubChem CID 100774007) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide
PubChem CID100774007
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC NameN-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(CN(c4c(C)cccc4C)S(C)(=O)=O)cc3)CC2)c1C
InChIInChI=1S/C29H35N3O3S/c1-21-8-7-11-27(24(21)4)30-16-18-31(19-17-30)29(33)26-14-12-25(13-15-26)20-32(36(5,34)35)28-22(2)9-6-10-23(28)3/h6-15H,16-20H2,1-5H3
InChIKeyMDQDVUFZSBFVQW-UHFFFAOYSA-N
XLogP4.85
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide
CID 39080307
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46394814
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9271143
N-butan-2-yl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzamide
CID 109044078
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 51082075
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone
CID 42904877
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110693026

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide (CID 100774007) is N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide is Cc1cccc(N2CCN(C(=O)c3ccc(CN(c4c(C)cccc4C)S(C)(=O)=O)cc3)CC2)c1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide?
The InChIKey is MDQDVUFZSBFVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-21-8-7-11-27(24(21)4)30-16-18-31(19-17-30)29(33)26-14-12-25(13-15-26)20-32(36(5,34)35)28-22(2)9-6-10-23(28)3/h6-15H,16-20H2,1-5H3.
What are the key properties of N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide?
N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide has a molecular weight of 505.68 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-N-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 100774007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).