[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate

C28H32ClN3O5S — CID 71022503

IUPAC[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)OCc2cccc(C(=O)NCCN(C)C)c2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C28H32ClN3O5S/c1-20-11-13-24(14-12-20)38(35,36)32(26-10-6-9-25(29)21(26)2)18-27(33)37-19-22-7-5-8-23(17-22)28(34)30-15-16-31(3)4/h5-14,17H,15-16,18-19H2,1-4H3,(H,30,34)
InChIKeyNIMFLUHQDZWNIF-UHFFFAOYSA-N
MW558.10 g/mol
LogP4.19
Rot. Bonds11

About [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate

[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate (PubChem CID 71022503) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
PubChem CID71022503
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC Name[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)OCc2cccc(C(=O)NCCN(C)C)c2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C28H32ClN3O5S/c1-20-11-13-24(14-12-20)38(35,36)32(26-10-6-9-25(29)21(26)2)18-27(33)37-19-22-7-5-8-23(17-22)28(34)30-15-16-31(3)4/h5-14,17H,15-16,18-19H2,1-4H3,(H,30,34)
InChIKeyNIMFLUHQDZWNIF-UHFFFAOYSA-N
XLogP4.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.10
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate with MolForge

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Related Compounds

ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propylacetamide
CID 53279464
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676647
methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate
CID 50895551
N,N-dibenzyl-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43891702
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3764513
N-benzyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031695
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30172682
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-nitrosophenyl)methyl]acetamide
CID 89196822
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
CID 24883247

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate?
The IUPAC name of [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate (CID 71022503) is [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate.
What is the SMILES notation for [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate?
The canonical SMILES for [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate is Cc1ccc(S(=O)(=O)N(CC(=O)OCc2cccc(C(=O)NCCN(C)C)c2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate?
The InChIKey is NIMFLUHQDZWNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-20-11-13-24(14-12-20)38(35,36)32(26-10-6-9-25(29)21(26)2)18-27(33)37-19-22-7-5-8-23(17-22)28(34)30-15-16-31(3)4/h5-14,17H,15-16,18-19H2,1-4H3,(H,30,34).
What are the key properties of [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate?
[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate has a molecular weight of 558.10 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate is sourced from PubChem (CID 71022503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).