N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide

C27H28N2O7S2 — CID 1183806

IUPACN-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(C)=O)c(C)n3S(=O)(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C27H28N2O7S2/c1-5-35-21-8-12-23(13-9-21)37(31,32)28-20-7-16-26-25(17-20)27(19(4)30)18(3)29(26)38(33,34)24-14-10-22(11-15-24)36-6-2/h7-17,28H,5-6H2,1-4H3
InChIKeyDOTXJDQLFODLQN-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.99
Rot. Bonds10

About N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide

N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide (PubChem CID 1183806) has the molecular formula C27H28N2O7S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide
PubChem CID1183806
Molecular FormulaC27H28N2O7S2
Molecular Weight556.66 g/mol
Exact Mass556.13
IUPAC NameN-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(C)=O)c(C)n3S(=O)(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C27H28N2O7S2/c1-5-35-21-8-12-23(13-9-21)37(31,32)28-20-7-16-26-25(17-20)27(19(4)30)18(3)29(26)38(33,34)24-14-10-22(11-15-24)36-6-2/h7-17,28H,5-6H2,1-4H3
InChIKeyDOTXJDQLFODLQN-UHFFFAOYSA-N
XLogP4.99
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide (CID 1183806) is N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(C)=O)c(C)n3S(=O)(=O)c2ccc(OCC)cc2)cc1.
What is the InChIKey of N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide?
The InChIKey is DOTXJDQLFODLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S2/c1-5-35-21-8-12-23(13-9-21)37(31,32)28-20-7-16-26-25(17-20)27(19(4)30)18(3)29(26)38(33,34)24-14-10-22(11-15-24)36-6-2/h7-17,28H,5-6H2,1-4H3.
What are the key properties of N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide?
N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide has a molecular weight of 556.66 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-1-(4-ethoxyphenyl)sulfonyl-2-methylindol-5-yl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 1183806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).