N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide

C21H28N2O3S — CID 174934667

IUPACN-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CNCC(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O3S/c1-4-27(25,26)20-11-7-18(8-12-20)15-23-21(24)19-9-5-17(6-10-19)14-22-13-16(2)3/h5-12,16,22H,4,13-15H2,1-3H3,(H,23,24)
InChIKeyKBKAUHRDDNIVNK-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.16
Rot. Bonds9

About N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide

N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide (PubChem CID 174934667) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
PubChem CID174934667
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CNCC(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O3S/c1-4-27(25,26)20-11-7-18(8-12-20)15-23-21(24)19-9-5-17(6-10-19)14-22-13-16(2)3/h5-12,16,22H,4,13-15H2,1-3H3,(H,23,24)
InChIKeyKBKAUHRDDNIVNK-UHFFFAOYSA-N
XLogP3.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]benzamide
CID 119048571
N-benzyl-4-(2-methylpropylsulfamoyl)benzamide
CID 109058915
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350
4-(dimethylsulfamoyl)-N-[(4-ethylphenyl)methyl]benzamide
CID 110779528
N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
CID 115194677
N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-4-methylbenzamide
CID 119048599
4-ethylsulfonyl-N-(2-hydroxyethyl)benzamide
CID 96664940
N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
CID 115175667
N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine
CID 82550554
N-[(4-ethylsulfonylphenyl)methyl]pyridine-2-carboxamide
CID 110794533
9-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxycarbazole-3-carboxamide
CID 137399851
N-methyl-N-propan-2-yl-4-[[(4-propan-2-ylsulfonylbenzoyl)amino]methyl]benzamide
CID 55760436

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide (CID 174934667) is N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CNCC(C)C)cc2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide?
The InChIKey is KBKAUHRDDNIVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-4-27(25,26)20-11-7-18(8-12-20)15-23-21(24)19-9-5-17(6-10-19)14-22-13-16(2)3/h5-12,16,22H,4,13-15H2,1-3H3,(H,23,24).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide?
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide has a molecular weight of 388.53 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide is sourced from PubChem (CID 174934667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).