N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide

C23H30N2O4S — CID 55360752

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N(Cc1ccc(N(C)C)cc1)CC1CCCO1
InChIInChI=1S/C23H30N2O4S/c1-17-7-12-21(30(4,27)28)14-22(17)23(26)25(16-20-6-5-13-29-20)15-18-8-10-19(11-9-18)24(2)3/h7-12,14,20H,5-6,13,15-16H2,1-4H3
InChIKeyATSLTIHUYAJDTD-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.29
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide

N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 55360752) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
PubChem CID55360752
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N(Cc1ccc(N(C)C)cc1)CC1CCCO1
InChIInChI=1S/C23H30N2O4S/c1-17-7-12-21(30(4,27)28)14-22(17)23(26)25(16-20-6-5-13-29-20)15-18-8-10-19(11-9-18)24(2)3/h7-12,14,20H,5-6,13,15-16H2,1-4H3
InChIKeyATSLTIHUYAJDTD-UHFFFAOYSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 19118894
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 51177762
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 95283628
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 40776188
N-[[4-(dimethylamino)phenyl]methyl]-3-(oxolan-2-ylmethoxy)-N-(oxolan-2-ylmethyl)benzamide
CID 78840852
N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40639553
3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 9120104
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propoxybenzamide
CID 40639547
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
2,4-dichloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118825

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide (CID 55360752) is N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)N(Cc1ccc(N(C)C)cc1)CC1CCCO1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is ATSLTIHUYAJDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-17-7-12-21(30(4,27)28)14-22(17)23(26)25(16-20-6-5-13-29-20)15-18-8-10-19(11-9-18)24(2)3/h7-12,14,20H,5-6,13,15-16H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 430.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 55360752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).