2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide

C20H22Cl2N2O4S — CID 5037608

IUPAC2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCC1CCCO1
InChIInChI=1S/C20H22Cl2N2O4S/c21-18-9-8-15(11-19(18)22)13-24(29(26,27)17-6-2-1-3-7-17)14-20(25)23-12-16-5-4-10-28-16/h1-3,6-9,11,16H,4-5,10,12-14H2,(H,23,25)
InChIKeyDOHIASTWYLNAHG-UHFFFAOYSA-N
MW457.38 g/mol
LogP3.48
Rot. Bonds8

About 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide

2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 5037608) has the molecular formula C20H22Cl2N2O4S and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID5037608
Molecular FormulaC20H22Cl2N2O4S
Molecular Weight457.38 g/mol
Exact Mass456.07
IUPAC Name2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCC1CCCO1
InChIInChI=1S/C20H22Cl2N2O4S/c21-18-9-8-15(11-19(18)22)13-24(29(26,27)17-6-2-1-3-7-17)14-20(25)23-12-16-5-4-10-28-16/h1-3,6-9,11,16H,4-5,10,12-14H2,(H,23,25)
InChIKeyDOHIASTWYLNAHG-UHFFFAOYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126210808
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1266008
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40565110
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1276393
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1327879
2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1276390
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1109412
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1166795
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1307765
2-[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 60504402
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1143030
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1138641

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide (CID 5037608) is 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide is O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCC1CCCO1.
What is the InChIKey of 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is DOHIASTWYLNAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4S/c21-18-9-8-15(11-19(18)22)13-24(29(26,27)17-6-2-1-3-7-17)14-20(25)23-12-16-5-4-10-28-16/h1-3,6-9,11,16H,4-5,10,12-14H2,(H,23,25).
What are the key properties of 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 457.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 5037608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).