N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide

C18H22ClN3O5S — CID 27993480

IUPACN'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide
SMILESCc1c(Cl)cc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22ClN3O5S/c1-10-15(19)5-14(6-16(10)22(24)25)28(26,27)21-20-17(23)18-7-11-2-12(8-18)4-13(3-11)9-18/h5-6,11-13,21H,2-4,7-9H2,1H3,(H,20,23)
InChIKeySJIRVRDCNKEGOM-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.08
Rot. Bonds5

About N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide

N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide (PubChem CID 27993480) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide.

Molecular Properties

Compound NameN'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide
PubChem CID27993480
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC NameN'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide
SMILESCc1c(Cl)cc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22ClN3O5S/c1-10-15(19)5-14(6-16(10)22(24)25)28(26,27)21-20-17(23)18-7-11-2-12(8-18)4-13(3-11)9-18/h5-6,11-13,21H,2-4,7-9H2,1H3,(H,20,23)
InChIKeySJIRVRDCNKEGOM-UHFFFAOYSA-N
XLogP3.08
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60661220
ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate
CID 4248662
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide
CID 82715055
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 8799951
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 86949455
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide?
The IUPAC name of N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide (CID 27993480) is N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide.
What is the SMILES notation for N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide?
The canonical SMILES for N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide is Cc1c(Cl)cc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide?
The InChIKey is SJIRVRDCNKEGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O5S/c1-10-15(19)5-14(6-16(10)22(24)25)28(26,27)21-20-17(23)18-7-11-2-12(8-18)4-13(3-11)9-18/h5-6,11-13,21H,2-4,7-9H2,1H3,(H,20,23).
What are the key properties of N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide?
N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide has a molecular weight of 427.91 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide is sourced from PubChem (CID 27993480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).