2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C20H21BrCl2N2O4S — CID 126210808

IUPAC2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C20H21BrCl2N2O4S/c21-15-4-6-17(7-5-15)30(27,28)25(12-14-3-8-18(22)19(23)10-14)13-20(26)24-11-16-2-1-9-29-16/h3-8,10,16H,1-2,9,11-13H2,(H,24,26)/t16-/m0/s1
InChIKeyATBLSVXUMLAYEY-INIZCTEOSA-N
MW536.28 g/mol
LogP4.24
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 126210808) has the molecular formula C20H21BrCl2N2O4S and a molecular weight of 536.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID126210808
Molecular FormulaC20H21BrCl2N2O4S
Molecular Weight536.28 g/mol
Exact Mass533.98
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C20H21BrCl2N2O4S/c21-15-4-6-17(7-5-15)30(27,28)25(12-14-3-8-18(22)19(23)10-14)13-20(26)24-11-16-2-1-9-29-16/h3-8,10,16H,1-2,9,11-13H2,(H,24,26)/t16-/m0/s1
InChIKeyATBLSVXUMLAYEY-INIZCTEOSA-N
XLogP4.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.28
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1266008
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 5037608
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-[(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-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1073046
2-[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 60504402
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40565110
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1109412
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 2917382
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874580

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 126210808) is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is ATBLSVXUMLAYEY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21BrCl2N2O4S/c21-15-4-6-17(7-5-15)30(27,28)25(12-14-3-8-18(22)19(23)10-14)13-20(26)24-11-16-2-1-9-29-16/h3-8,10,16H,1-2,9,11-13H2,(H,24,26)/t16-/m0/s1.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 536.28 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 126210808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).