N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide

C17H23ClN2O3S — CID 1338404

IUPACN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(Cl)cc1N(CC(=O)N[C@H]1C[C@@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C17H23ClN2O3S/c1-11-3-6-14(18)9-16(11)20(24(2,22)23)10-17(21)19-15-8-12-4-5-13(15)7-12/h3,6,9,12-13,15H,4-5,7-8,10H2,1-2H3,(H,19,21)/t12-,13+,15+/m1/s1
InChIKeyYMQGNNHNVWBHNS-IPYPFGDCSA-N
MW370.90 g/mol
LogP2.72
Rot. Bonds5

About N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 1338404) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
PubChem CID1338404
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(Cl)cc1N(CC(=O)N[C@H]1C[C@@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C17H23ClN2O3S/c1-11-3-6-14(18)9-16(11)20(24(2,22)23)10-17(21)19-15-8-12-4-5-13(15)7-12/h3,6,9,12-13,15H,4-5,7-8,10H2,1-2H3,(H,19,21)/t12-,13+,15+/m1/s1
InChIKeyYMQGNNHNVWBHNS-IPYPFGDCSA-N
XLogP2.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 126031807
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 124834165
N-(2-bicyclo[2.2.1]heptanyl)-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 53280914
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6555140
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98252375
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
CID 98230781
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1208576
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 154808462
N-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 2892492
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 23231964
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 98416542
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
CID 124775916

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide (CID 1338404) is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide is Cc1ccc(Cl)cc1N(CC(=O)N[C@H]1C[C@@H]2CC[C@H]1C2)S(C)(=O)=O.
What is the InChIKey of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is YMQGNNHNVWBHNS-IPYPFGDCSA-N. The full InChI is InChI=1S/C17H23ClN2O3S/c1-11-3-6-14(18)9-16(11)20(24(2,22)23)10-17(21)19-15-8-12-4-5-13(15)7-12/h3,6,9,12-13,15H,4-5,7-8,10H2,1-2H3,(H,19,21)/t12-,13+,15+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 370.90 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 1338404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).