N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide

C25H30ClN3O5S — CID 98405740

IUPACN-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C25H30ClN3O5S/c1-15-4-9-23(16(2)10-15)28(35(33,34)20-7-8-22(26)24(13-20)29(31)32)14-25(30)27-17(3)21-12-18-5-6-19(21)11-18/h4,7-10,13,17-19,21H,5-6,11-12,14H2,1-3H3,(H,27,30)/t17-,18-,19-,21+/m1/s1
InChIKeyKWGSPEIZXIERNL-XCJLJZCSSA-N
MW520.05 g/mol
LogP5.00
Rot. Bonds8

About N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide

N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide (PubChem CID 98405740) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide
PubChem CID98405740
Molecular FormulaC25H30ClN3O5S
Molecular Weight520.05 g/mol
Exact Mass519.16
IUPAC NameN-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C25H30ClN3O5S/c1-15-4-9-23(16(2)10-15)28(35(33,34)20-7-8-22(26)24(13-20)29(31)32)14-25(30)27-17(3)21-12-18-5-6-19(21)11-18/h4,7-10,13,17-19,21H,5-6,11-12,14H2,1-3H3,(H,27,30)/t17-,18-,19-,21+/m1/s1
InChIKeyKWGSPEIZXIERNL-XCJLJZCSSA-N
XLogP5.00
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 55.00
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-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide 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-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 124719199
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98139870
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1000636
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6555140
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43902286
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1208576
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 19583968
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30212055
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
CID 124740588
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide?
The IUPAC name of N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide (CID 98405740) is N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide.
What is the SMILES notation for N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide?
The canonical SMILES for N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide is Cc1ccc(N(CC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide?
The InChIKey is KWGSPEIZXIERNL-XCJLJZCSSA-N. The full InChI is InChI=1S/C25H30ClN3O5S/c1-15-4-9-23(16(2)10-15)28(35(33,34)20-7-8-22(26)24(13-20)29(31)32)14-25(30)27-17(3)21-12-18-5-6-19(21)11-18/h4,7-10,13,17-19,21H,5-6,11-12,14H2,1-3H3,(H,27,30)/t17-,18-,19-,21+/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide?
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide has a molecular weight of 520.05 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide is sourced from PubChem (CID 98405740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).