2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide

C22H30N4O3S — CID 47001626

IUPAC2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILESCc1c(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cccc1N(C)S(C)(=O)=O
InChIInChI=1S/C22H30N4O3S/c1-17-20(6-5-7-21(17)25(3)30(4,28)29)22(27)23-16-18-8-10-19(11-9-18)26-14-12-24(2)13-15-26/h5-11H,12-16H2,1-4H3,(H,23,27)
InChIKeyJQIACXOXHXDQGH-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.07
Rot. Bonds6

About 2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide

2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide (PubChem CID 47001626) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
PubChem CID47001626
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILESCc1c(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cccc1N(C)S(C)(=O)=O
InChIInChI=1S/C22H30N4O3S/c1-17-20(6-5-7-21(17)25(3)30(4,28)29)22(27)23-16-18-8-10-19(11-9-18)26-14-12-24(2)13-15-26/h5-11H,12-16H2,1-4H3,(H,23,27)
InChIKeyJQIACXOXHXDQGH-UHFFFAOYSA-N
XLogP2.07
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56699116
2,6-dimethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 94249254
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 47043377
(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide
CID 97267616
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889214
2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
CID 108736154
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 110405180
2-[benzenesulfonyl(methyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 92679888
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
CID 53160452
N-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 1019171
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide (CID 47001626) is 2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide is Cc1c(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cccc1N(C)S(C)(=O)=O.
What is the InChIKey of 2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The InChIKey is JQIACXOXHXDQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-17-20(6-5-7-21(17)25(3)30(4,28)29)22(27)23-16-18-8-10-19(11-9-18)26-14-12-24(2)13-15-26/h5-11H,12-16H2,1-4H3,(H,23,27).
What are the key properties of 2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide has a molecular weight of 430.57 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(methylsulfonyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 47001626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).