4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide

C32H37ClN4O7S — CID 68558493

IUPAC4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
SMILESCCOc1ccc2c(c1)C(C)(c1cc(C(=O)NCCN)ccc1Cl)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C32H37ClN4O7S/c1-7-44-21-10-12-25-23(18-21)32(5,22-16-19(8-11-24(22)33)28(38)35-15-14-34)30(40)37(25)45(41,42)27-13-9-20(17-26(27)43-6)29(39)36-31(2,3)4/h8-13,16-18H,7,14-15,34H2,1-6H3,(H,35,38)(H,36,39)
InChIKeyYLAVAUHZSOTXNN-UHFFFAOYSA-N
MW657.19 g/mol
LogP4.01
Rot. Bonds10

About 4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide

4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide (PubChem CID 68558493) has the molecular formula C32H37ClN4O7S and a molecular weight of 657.19 g/mol. Its IUPAC name is 4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide.

Molecular Properties

Compound Name4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
PubChem CID68558493
Molecular FormulaC32H37ClN4O7S
Molecular Weight657.19 g/mol
Exact Mass656.21
IUPAC Name4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
SMILESCCOc1ccc2c(c1)C(C)(c1cc(C(=O)NCCN)ccc1Cl)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C32H37ClN4O7S/c1-7-44-21-10-12-25-23(18-21)32(5,22-16-19(8-11-24(22)33)28(38)35-15-14-34)30(40)37(25)45(41,42)27-13-9-20(17-26(27)43-6)29(39)36-31(2,3)4/h8-13,16-18H,7,14-15,34H2,1-6H3,(H,35,38)(H,36,39)
InChIKeyYLAVAUHZSOTXNN-UHFFFAOYSA-N
XLogP4.01
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.19
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
CID 68557814
3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide
CID 24986504
N-tert-butyl-4-[5-ethoxy-3-(3-methoxyphenyl)-3-methyl-2-oxoindol-1-yl]sulfonylbenzamide
CID 68559773
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-cyclohexylbenzamide
CID 18752941
4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid
CID 68557486
N-(2-aminoethyl)-3-methoxy-4-methylbenzamide
CID 18071038
4-chloro-3-[(4-ethoxyphenyl)sulfamoyl]-N-(3-ethoxypropyl)benzamide
CID 24540698
N-(2-aminoethyl)-3-(dimethylsulfamoyl)-4-methoxybenzamide;hydrochloride
CID 119383906
N-tert-butyl-3-chloro-4-ethoxy-5-methoxybenzamide
CID 51149799
4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
N-(2-aminoethyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzamide
CID 119383156
4-chloro-N-[2-(2-methoxyphenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55343714

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide?
The IUPAC name of 4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide (CID 68558493) is 4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide.
What is the SMILES notation for 4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide?
The canonical SMILES for 4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide is CCOc1ccc2c(c1)C(C)(c1cc(C(=O)NCCN)ccc1Cl)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of 4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide?
The InChIKey is YLAVAUHZSOTXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O7S/c1-7-44-21-10-12-25-23(18-21)32(5,22-16-19(8-11-24(22)33)28(38)35-15-14-34)30(40)37(25)45(41,42)27-13-9-20(17-26(27)43-6)29(39)36-31(2,3)4/h8-13,16-18H,7,14-15,34H2,1-6H3,(H,35,38)(H,36,39).
What are the key properties of 4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide?
4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide has a molecular weight of 657.19 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide is sourced from PubChem (CID 68558493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).