N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide

C22H29N3O5S — CID 43901345

IUPACN,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide
SMILESCc1ccccc1OCC(C)NC(=O)CN(c1ccc(C(=O)N(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-16-8-6-7-9-20(16)30-15-17(2)23-21(26)14-25(31(5,28)29)19-12-10-18(11-13-19)22(27)24(3)4/h6-13,17H,14-15H2,1-5H3,(H,23,26)
InChIKeyUPFRTNRLEULIFG-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.05
Rot. Bonds9

About N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide

N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide (PubChem CID 43901345) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide
PubChem CID43901345
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide
SMILESCc1ccccc1OCC(C)NC(=O)CN(c1ccc(C(=O)N(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-16-8-6-7-9-20(16)30-15-17(2)23-21(26)14-25(31(5,28)29)19-12-10-18(11-13-19)22(27)24(3)4/h6-13,17H,14-15H2,1-5H3,(H,23,26)
InChIKeyUPFRTNRLEULIFG-UHFFFAOYSA-N
XLogP2.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43895851
N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 43895374
2-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30242468
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30220436
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30253081
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30223325
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43896037
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43897919
2-(3-acetyl-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43898522
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43895429
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30252600
N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 43901342

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide (CID 43901345) is N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide is Cc1ccccc1OCC(C)NC(=O)CN(c1ccc(C(=O)N(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide?
The InChIKey is UPFRTNRLEULIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-16-8-6-7-9-20(16)30-15-17(2)23-21(26)14-25(31(5,28)29)19-12-10-18(11-13-19)22(27)24(3)4/h6-13,17H,14-15H2,1-5H3,(H,23,26).
What are the key properties of N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide?
N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide has a molecular weight of 447.56 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[2-[1-(2-methylphenoxy)propan-2-ylamino]-2-oxoethyl]-methylsulfonylamino]benzamide is sourced from PubChem (CID 43901345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).