N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide

C33H48ClN3O5S — CID 14344573

IUPACN-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C(C)(C)C(=O)N3)c1
InChIInChI=1S/C33H48ClN3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-43(41,42)37-25-20-18-19-24(22-25)31(39)35-27-23-26(34)29-28(30(27)38)33(2,3)32(40)36-29/h18-20,22-23,37-38H,4-17,21H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyKXUZQXXJUJYCSN-UHFFFAOYSA-N
MW634.28 g/mol
LogP8.75
Rot. Bonds19

About N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide

N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide (PubChem CID 14344573) has the molecular formula C33H48ClN3O5S and a molecular weight of 634.28 g/mol. Its IUPAC name is N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide
PubChem CID14344573
Molecular FormulaC33H48ClN3O5S
Molecular Weight634.28 g/mol
Exact Mass633.30
IUPAC NameN-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C(C)(C)C(=O)N3)c1
InChIInChI=1S/C33H48ClN3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-43(41,42)37-25-20-18-19-24(22-25)31(39)35-27-23-26(34)29-28(30(27)38)33(2,3)32(40)36-29/h18-20,22-23,37-38H,4-17,21H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyKXUZQXXJUJYCSN-UHFFFAOYSA-N
XLogP8.75
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.28
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide?
The IUPAC name of N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide (CID 14344573) is N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide.
What is the SMILES notation for N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide?
The canonical SMILES for N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C(C)(C)C(=O)N3)c1.
What is the InChIKey of N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide?
The InChIKey is KXUZQXXJUJYCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48ClN3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-43(41,42)37-25-20-18-19-24(22-25)31(39)35-27-23-26(34)29-28(30(27)38)33(2,3)32(40)36-29/h18-20,22-23,37-38H,4-17,21H2,1-3H3,(H,35,39)(H,36,40).
What are the key properties of N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide?
N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide has a molecular weight of 634.28 g/mol, XLogP of 8.75, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide is sourced from PubChem (CID 14344573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).