4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide

C18H16ClN5O3S — CID 135496217

IUPAC4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)cc1
InChIInChI=1S/C18H16ClN5O3S/c19-10-1-6-14-13(9-10)16-15(7-8-21-18(25)17(16)22-14)24-23-11-2-4-12(5-3-11)28(20,26)27/h1-6,9,22-23H,7-8H2,(H,21,25)(H2,20,26,27)/b24-15+
InChIKeyCLTHCEMHDXFICR-BUVRLJJBSA-N
MW417.88 g/mol
LogP2.42
Rot. Bonds3

About 4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide

4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide (PubChem CID 135496217) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is 4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide
PubChem CID135496217
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC Name4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)cc1
InChIInChI=1S/C18H16ClN5O3S/c19-10-1-6-14-13(9-10)16-15(7-8-21-18(25)17(16)22-14)24-23-11-2-4-12(5-3-11)28(20,26)27/h1-6,9,22-23H,7-8H2,(H,21,25)(H2,20,26,27)/b24-15+
InChIKeyCLTHCEMHDXFICR-BUVRLJJBSA-N
XLogP2.42
TPSA129.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Hymenialdisine, 28v
CID 135430153
3-(2-chlorophenyl)-2-(hydrazinecarbonyl)-1H-indole-5-sulfonamide
CID 25093419
3-(3-chlorophenyl)-2-(hydrazinecarbonyl)-1H-indole-5-sulfonamide
CID 25093420
3-(4-chlorophenyl)-2-(hydrazinecarbonyl)-1H-indole-5-sulfonamide
CID 25093421
Hymenialdisine, 28p
CID 135423272
Hymenialdisine, 28aa
CID 135457851
Hymenialdisine, 28o
CID 135499824
Hymenialdisine, 28ai
CID 135499858
Hymenialdisine, 28ad
CID 135508476
3-(4-chlorophenyl)-5-sulfamoyl-N-(2,4,6-trimethylpyridin-1-ium-1-yl)-1H-indole-2-carboxamide perchlorate
CID 44186265
5-chloro-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-indole-2-carboxamide
CID 10043666
5-chloro-N''-(2-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carbohydrazide
CID 44410495

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide?
The IUPAC name of 4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide (CID 135496217) is 4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide is NS(=O)(=O)c1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)cc1.
What is the InChIKey of 4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide?
The InChIKey is CLTHCEMHDXFICR-BUVRLJJBSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c19-10-1-6-14-13(9-10)16-15(7-8-21-18(25)17(16)22-14)24-23-11-2-4-12(5-3-11)28(20,26)27/h1-6,9,22-23H,7-8H2,(H,21,25)(H2,20,26,27)/b24-15+.
What are the key properties of 4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide?
4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide has a molecular weight of 417.88 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-(7-chloro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 135496217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).