N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide

C25H33ClN4O5S2 — CID 24760521

IUPACN-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide
SMILESCCN(CC1=CNC(C)(N(c2cc(N(C)C)ccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)S1)C(C)=O
InChIInChI=1S/C25H33ClN4O5S2/c1-8-29(17(2)31)16-19-15-27-25(3,36-19)30(22-13-18(28(4)5)9-11-21(22)26)37(32,33)20-10-12-23(34-6)24(14-20)35-7/h9-15,27H,8,16H2,1-7H3
InChIKeyDMMKPMGCGRMPQQ-UHFFFAOYSA-N
MW569.15 g/mol
LogP4.34
Rot. Bonds10

About N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide

N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide (PubChem CID 24760521) has the molecular formula C25H33ClN4O5S2 and a molecular weight of 569.15 g/mol. Its IUPAC name is N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide
PubChem CID24760521
Molecular FormulaC25H33ClN4O5S2
Molecular Weight569.15 g/mol
Exact Mass568.16
IUPAC NameN-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide
SMILESCCN(CC1=CNC(C)(N(c2cc(N(C)C)ccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)S1)C(C)=O
InChIInChI=1S/C25H33ClN4O5S2/c1-8-29(17(2)31)16-19-15-27-25(3,36-19)30(22-13-18(28(4)5)9-11-21(22)26)37(32,33)20-10-12-23(34-6)24(14-20)35-7/h9-15,27H,8,16H2,1-7H3
InChIKeyDMMKPMGCGRMPQQ-UHFFFAOYSA-N
XLogP4.34
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.15
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-ethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]acetamide
CID 24760156
2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-N-[(6-methylpyrazin-2-yl)methyl]acetamide
CID 24760021
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N,N-diethylbenzamide
CID 126388487
2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide
CID 24760447
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N,N-diethylacetamide
CID 37498559
3-(3,4-dimethoxyphenyl)sulfonyl-N,N-diethylpropanamide
CID 110414798
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
N-ethyl-N-(4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 17442526
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 9301957
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 99956830
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1022029

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide?
The IUPAC name of 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) is N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide.
What is the SMILES notation for N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide?
The canonical SMILES for N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide is CCN(CC1=CNC(C)(N(c2cc(N(C)C)ccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)S1)C(C)=O.
What is the InChIKey of N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide?
The InChIKey is DMMKPMGCGRMPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O5S2/c1-8-29(17(2)31)16-19-15-27-25(3,36-19)30(22-13-18(28(4)5)9-11-21(22)26)37(32,33)20-10-12-23(34-6)24(14-20)35-7/h9-15,27H,8,16H2,1-7H3.
What are the key properties of N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide?
N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide has a molecular weight of 569.15 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-2-methyl-3H-1,3-thiazol-5-yl]methyl]-N-ethylacetamide is sourced from PubChem (CID 24760521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).