N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

C18H20Cl2N2O3S2 — CID 3270741

IUPACN-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESO=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C1CC2CCCC(C1)C21SCCS1
InChIInChI=1S/C18H20Cl2N2O3S2/c19-14-8-13(22(24)25)9-15(20)16(14)21-17(23)10-6-11-2-1-3-12(7-10)18(11)26-4-5-27-18/h8-12H,1-7H2,(H,21,23)
InChIKeyKHUUEQQITNVSGZ-UHFFFAOYSA-N
MW447.41 g/mol
LogP5.84
Rot. Bonds3

About N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 3270741) has the molecular formula C18H20Cl2N2O3S2 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
PubChem CID3270741
Molecular FormulaC18H20Cl2N2O3S2
Molecular Weight447.41 g/mol
Exact Mass446.03
IUPAC NameN-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESO=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C1CC2CCCC(C1)C21SCCS1
InChIInChI=1S/C18H20Cl2N2O3S2/c19-14-8-13(22(24)25)9-15(20)16(14)21-17(23)10-6-11-2-1-3-12(7-10)18(11)26-4-5-27-18/h8-12H,1-7H2,(H,21,23)
InChIKeyKHUUEQQITNVSGZ-UHFFFAOYSA-N
XLogP5.84
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.84
H-Bond Donors ≤ 51
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-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide 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

N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 3279291
N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 3270742
2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
CID 106891661
2-[1-(2,6-dichloro-4-nitrophenyl)piperidin-2-yl]ethanol
CID 106891932
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
N-[(2,6-dichloro-4-nitrophenyl)carbamoyl]acetamide
CID 16640841
3-amino-N-(2,4,6-trichlorophenyl)cyclohexane-1-carboxamide
CID 63042160
2,6-dichloro-N-(1-cyclopentylethyl)-4-nitroaniline
CID 106891570
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612
N-(2-chloro-4-nitrophenyl)-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 111102185
3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 107191432
cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone
CID 133492676

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The IUPAC name of N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (CID 3270741) is N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.
What is the SMILES notation for N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The canonical SMILES for N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C1CC2CCCC(C1)C21SCCS1.
What is the InChIKey of N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The InChIKey is KHUUEQQITNVSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3S2/c19-14-8-13(22(24)25)9-15(20)16(14)21-17(23)10-6-11-2-1-3-12(7-10)18(11)26-4-5-27-18/h8-12H,1-7H2,(H,21,23).
What are the key properties of N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 3270741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).