3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide

C35H43ClN4O6S — CID 24986504

IUPAC3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide
SMILESCCOc1ccc2c(c1)C(C)(c1cc(C(=O)NCCN(CC)CC)ccc1Cl)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C35H43ClN4O6S/c1-8-39(9-2)20-19-37-31(41)24-13-17-29(36)27(21-24)35(7)28-22-25(46-10-3)14-18-30(28)40(33(35)43)47(44,45)26-15-11-23(12-16-26)32(42)38-34(4,5)6/h11-18,21-22H,8-10,19-20H2,1-7H3,(H,37,41)(H,38,42)
InChIKeyKARZKMSMGBFPAQ-UHFFFAOYSA-N
MW683.27 g/mol
LogP5.38
Rot. Bonds12

About 3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide

3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 24986504) has the molecular formula C35H43ClN4O6S and a molecular weight of 683.27 g/mol. Its IUPAC name is 3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide
PubChem CID24986504
Molecular FormulaC35H43ClN4O6S
Molecular Weight683.27 g/mol
Exact Mass682.26
IUPAC Name3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide
SMILESCCOc1ccc2c(c1)C(C)(c1cc(C(=O)NCCN(CC)CC)ccc1Cl)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C35H43ClN4O6S/c1-8-39(9-2)20-19-37-31(41)24-13-17-29(36)27(21-24)35(7)28-22-25(46-10-3)14-18-30(28)40(33(35)43)47(44,45)26-15-11-23(12-16-26)32(42)38-34(4,5)6/h11-18,21-22H,8-10,19-20H2,1-7H3,(H,37,41)(H,38,42)
InChIKeyKARZKMSMGBFPAQ-UHFFFAOYSA-N
XLogP5.38
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.27
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
CID 68558493
4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
CID 68557814
N-tert-butyl-4-[5-ethoxy-3-(3-methoxyphenyl)-3-methyl-2-oxoindol-1-yl]sulfonylbenzamide
CID 68559773
N-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 4853767
4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid
CID 68557486
4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 8000257
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
3-amino-4-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 117067963
4-chloro-3-[(4-ethoxyphenyl)sulfamoyl]-N-(3-ethoxypropyl)benzamide
CID 24540698
2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide
CID 9480366
N-[2-(diethylamino)ethyl]-4-(ethylsulfamoyl)benzamide
CID 26532746
N-[2-(diethylamino)ethyl]-4-[(2,5-dimethoxyphenyl)sulfonylamino]benzamide
CID 3585915

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide (CID 24986504) is 3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide is CCOc1ccc2c(c1)C(C)(c1cc(C(=O)NCCN(CC)CC)ccc1Cl)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is KARZKMSMGBFPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O6S/c1-8-39(9-2)20-19-37-31(41)24-13-17-29(36)27(21-24)35(7)28-22-25(46-10-3)14-18-30(28)40(33(35)43)47(44,45)26-15-11-23(12-16-26)32(42)38-34(4,5)6/h11-18,21-22H,8-10,19-20H2,1-7H3,(H,37,41)(H,38,42).
What are the key properties of 3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide?
3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 683.27 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 24986504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).