N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide

C25H26Cl2N2O3S — CID 171341842

IUPACN-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide
SMILESCCS(=O)(=O)N(c1cc(Cl)c(O)cc1Cl)c1c(C(C)(C)C)[nH]c2ccc3cc(C)ccc3c12
InChIInChI=1S/C25H26Cl2N2O3S/c1-6-33(31,32)29(20-12-18(27)21(30)13-17(20)26)23-22-16-9-7-14(2)11-15(16)8-10-19(22)28-24(23)25(3,4)5/h7-13,28,30H,6H2,1-5H3
InChIKeyVIPOOWUBIMBDBF-UHFFFAOYSA-N
MW505.47 g/mol
LogP7.43
Rot. Bonds4

About N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide

N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide (PubChem CID 171341842) has the molecular formula C25H26Cl2N2O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide
PubChem CID171341842
Molecular FormulaC25H26Cl2N2O3S
Molecular Weight505.47 g/mol
Exact Mass504.10
IUPAC NameN-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide
SMILESCCS(=O)(=O)N(c1cc(Cl)c(O)cc1Cl)c1c(C(C)(C)C)[nH]c2ccc3cc(C)ccc3c12
InChIInChI=1S/C25H26Cl2N2O3S/c1-6-33(31,32)29(20-12-18(27)21(30)13-17(20)26)23-22-16-9-7-14(2)11-15(16)8-10-19(22)28-24(23)25(3,4)5/h7-13,28,30H,6H2,1-5H3
InChIKeyVIPOOWUBIMBDBF-UHFFFAOYSA-N
XLogP7.43
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide?
The IUPAC name of N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide (CID 171341842) is N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide.
What is the SMILES notation for N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide?
The canonical SMILES for N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide is CCS(=O)(=O)N(c1cc(Cl)c(O)cc1Cl)c1c(C(C)(C)C)[nH]c2ccc3cc(C)ccc3c12.
What is the InChIKey of N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide?
The InChIKey is VIPOOWUBIMBDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S/c1-6-33(31,32)29(20-12-18(27)21(30)13-17(20)26)23-22-16-9-7-14(2)11-15(16)8-10-19(22)28-24(23)25(3,4)5/h7-13,28,30H,6H2,1-5H3.
What are the key properties of N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide?
N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide has a molecular weight of 505.47 g/mol, XLogP of 7.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-7-methyl-3H-benzo[e]indol-1-yl)-N-(2,5-dichloro-4-hydroxyphenyl)ethanesulfonamide is sourced from PubChem (CID 171341842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).