2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide

C33H34ClN5O5S2 — CID 174584001

IUPAC2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide
SMILESCCN(C(=O)C(Cc1cnc2ccccc2c1)N(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccsn1
InChIInChI=1S/C33H34ClN5O5S2/c1-6-38(32-15-16-45-36-32)33(40)29(18-22-17-23-9-7-8-10-27(23)35-21-22)39(28-19-24(37(2)3)11-13-26(28)34)46(41,42)25-12-14-30(43-4)31(20-25)44-5/h7-17,19-21,29H,6,18H2,1-5H3
InChIKeyZTKBBPYFDDACOP-UHFFFAOYSA-N
MW680.25 g/mol
LogP6.29
Rot. Bonds12

About 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide

2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide (PubChem CID 174584001) has the molecular formula C33H34ClN5O5S2 and a molecular weight of 680.25 g/mol. Its IUPAC name is 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide
PubChem CID174584001
Molecular FormulaC33H34ClN5O5S2
Molecular Weight680.25 g/mol
Exact Mass679.17
IUPAC Name2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide
SMILESCCN(C(=O)C(Cc1cnc2ccccc2c1)N(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccsn1
InChIInChI=1S/C33H34ClN5O5S2/c1-6-38(32-15-16-45-36-32)33(40)29(18-22-17-23-9-7-8-10-27(23)35-21-22)39(28-19-24(37(2)3)11-13-26(28)34)46(41,42)25-12-14-30(43-4)31(20-25)44-5/h7-17,19-21,29H,6,18H2,1-5H3
InChIKeyZTKBBPYFDDACOP-UHFFFAOYSA-N
XLogP6.29
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.25
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-[(6-methylpyrazin-2-yl)methyl]acetamide
CID 24760021
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-[(6-chloro-3-methyl-1,2-benzothiazol-5-yl)-(3,4-dimethoxyphenyl)sulfonylamino]-N-ethyl-N-(6-methyl-2-pyridinyl)acetamide
CID 44580969
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
N-[(3,4-dimethoxyphenyl)methyl]-N-(quinolin-3-ylmethyl)ethanamine
CID 167837344
2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-cyclopropylacetamide
CID 24760447
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125087253
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100537333
N-butan-2-yl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132759204
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100587440
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125092429

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide?
The IUPAC name of 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) is 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide?
The canonical SMILES for 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide is CCN(C(=O)C(Cc1cnc2ccccc2c1)N(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccsn1.
What is the InChIKey of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide?
The InChIKey is ZTKBBPYFDDACOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O5S2/c1-6-38(32-15-16-45-36-32)33(40)29(18-22-17-23-9-7-8-10-27(23)35-21-22)39(28-19-24(37(2)3)11-13-26(28)34)46(41,42)25-12-14-30(43-4)31(20-25)44-5/h7-17,19-21,29H,6,18H2,1-5H3.
What are the key properties of 2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide?
2-[2-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-5-(dimethylamino)anilino]-N-ethyl-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide has a molecular weight of 680.25 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 9 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-3-quinolin-3-yl-N-(1,2-thiazol-3-yl)propanamide is sourced from PubChem (CID 174584001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).