2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide

C25H31ClN4O6S — CID 24760156

IUPAC2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide
SMILESCCN(Cc1coc(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H31ClN4O6S/c1-7-29(14-18-16-36-17(2)27-18)25(31)15-30(22-12-19(28(3)4)8-10-21(22)26)37(32,33)20-9-11-23(34-5)24(13-20)35-6/h8-13,16H,7,14-15H2,1-6H3
InChIKeyBPKXTPFKNMERBN-UHFFFAOYSA-N
MW551.07 g/mol
LogP3.96
Rot. Bonds11

About 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide

2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide (PubChem CID 24760156) has the molecular formula C25H31ClN4O6S and a molecular weight of 551.07 g/mol. Its IUPAC name is 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide
PubChem CID24760156
Molecular FormulaC25H31ClN4O6S
Molecular Weight551.07 g/mol
Exact Mass550.17
IUPAC Name2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide
SMILESCCN(Cc1coc(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H31ClN4O6S/c1-7-29(14-18-16-36-17(2)27-18)25(31)15-30(22-12-19(28(3)4)8-10-21(22)26)37(32,33)20-9-11-23(34-5)24(13-20)35-6/h8-13,16H,7,14-15H2,1-6H3
InChIKeyBPKXTPFKNMERBN-UHFFFAOYSA-N
XLogP3.96
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(6-methylpyrazin-2-yl)methyl]acetamide
CID 24760021
2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-3-(dimethylamino)anilino]-N,N-diethylacetamide
CID 44580864
2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide
CID 24760447
N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide
CID 24760521
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 99956830
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N,N-diethylacetamide
CID 37498559
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 43875506
N-butan-2-yl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132759204
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide
CID 100729653
N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide
CID 99957537
2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide
CID 174584001
2-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide
CID 44580969

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide (CID 24760156) is 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide is CCN(Cc1coc(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide?
The InChIKey is BPKXTPFKNMERBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O6S/c1-7-29(14-18-16-36-17(2)27-18)25(31)15-30(22-12-19(28(3)4)8-10-21(22)26)37(32,33)20-9-11-23(34-5)24(13-20)35-6/h8-13,16H,7,14-15H2,1-6H3.
What are the key properties of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide?
2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide has a molecular weight of 551.07 g/mol, XLogP of 3.96, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide is sourced from PubChem (CID 24760156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).