N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide

C22H29N3O4S — CID 53287514

IUPACN-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide
SMILESCCOc1ccccc1N(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O4S/c1-4-29-21-8-6-5-7-20(21)25(30(3,27)28)17-18-9-11-19(12-10-18)22(26)24-15-13-23(2)14-16-24/h5-12H,4,13-17H2,1-3H3
InChIKeyPHTUMODXDWGIKC-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.44
Rot. Bonds7

About N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide

N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide (PubChem CID 53287514) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide
PubChem CID53287514
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide
SMILESCCOc1ccccc1N(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O4S/c1-4-29-21-8-6-5-7-20(21)25(30(3,27)28)17-18-9-11-19(12-10-18)22(26)24-15-13-23(2)14-16-24/h5-12H,4,13-17H2,1-3H3
InChIKeyPHTUMODXDWGIKC-UHFFFAOYSA-N
XLogP2.44
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethoxyphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113144795
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-methylbenzamide
CID 53287155
N-(2,5-dimethylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide
CID 53287788
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-propan-2-ylbenzamide
CID 53287187
N-benzyl-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 21372396
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571657
N-benzyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 23770767
N-(2-ethoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 846617
N-(2-bicyclo[2.2.1]heptanyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287255
N-benzyl-N-methyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046086
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 125078810
N-(2,5-dimethylphenyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287447

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide (CID 53287514) is N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide is CCOc1ccccc1N(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide?
The InChIKey is PHTUMODXDWGIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-29-21-8-6-5-7-20(21)25(30(3,27)28)17-18-9-11-19(12-10-18)22(26)24-15-13-23(2)14-16-24/h5-12H,4,13-17H2,1-3H3.
What are the key properties of N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide?
N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 53287514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).