N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

C19H23N3O5S2 — CID 24510084

IUPACN'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCCC3)c1C
InChIInChI=1S/C19H23N3O5S2/c1-12-9-15(22(24)25)11-18(13(12)2)29(26,27)21-20-19(23)17-10-14-7-5-3-4-6-8-16(14)28-17/h9-11,21H,3-8H2,1-2H3,(H,20,23)
InChIKeyMXPLHHRFVOMFRA-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.56
Rot. Bonds5

About N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (PubChem CID 24510084) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
PubChem CID24510084
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCCC3)c1C
InChIInChI=1S/C19H23N3O5S2/c1-12-9-15(22(24)25)11-18(13(12)2)29(26,27)21-20-19(23)17-10-14-7-5-3-4-6-8-16(14)28-17/h9-11,21H,3-8H2,1-2H3,(H,20,23)
InChIKeyMXPLHHRFVOMFRA-UHFFFAOYSA-N
XLogP3.56
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26952094
N'-[2-(4-nitrophenyl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441691
N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2,5-dimethylfuran-3-carbohydrazide
CID 26487286
N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 86934770
N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26968592
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
CID 31702422
N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 60585446
N-(2-hydroxy-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 112771759
N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 30782322

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (CID 24510084) is N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCCC3)c1C.
What is the InChIKey of N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The InChIKey is MXPLHHRFVOMFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-12-9-15(22(24)25)11-18(13(12)2)29(26,27)21-20-19(23)17-10-14-7-5-3-4-6-8-16(14)28-17/h9-11,21H,3-8H2,1-2H3,(H,20,23).
What are the key properties of N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide has a molecular weight of 437.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 24510084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).