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

C19H27ClN2O3S — CID 124834165

IUPACN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C19H27ClN2O3S/c1-13-5-8-16(20)12-18(13)22(26(2,24)25)9-3-4-19(23)21-17-11-14-6-7-15(17)10-14/h5,8,12,14-15,17H,3-4,6-7,9-11H2,1-2H3,(H,21,23)/t14-,15-,17+/m0/s1
InChIKeyZGUJARYGCHEMSH-YQQAZPJKSA-N
MW398.96 g/mol
LogP3.50
Rot. Bonds7

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

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 124834165) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID124834165
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C19H27ClN2O3S/c1-13-5-8-16(20)12-18(13)22(26(2,24)25)9-3-4-19(23)21-17-11-14-6-7-15(17)10-14/h5,8,12,14-15,17H,3-4,6-7,9-11H2,1-2H3,(H,21,23)/t14-,15-,17+/m0/s1
InChIKeyZGUJARYGCHEMSH-YQQAZPJKSA-N
XLogP3.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 53280914
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 1338404
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 124833918
N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 53288636
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 126031807
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,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 124832667
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-(4-chloro-N-methylsulfonylanilino)acetamide
CID 154808462
N-tert-butyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 53280894
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1208576

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide (CID 124834165) is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O.
What is the InChIKey of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is ZGUJARYGCHEMSH-YQQAZPJKSA-N. The full InChI is InChI=1S/C19H27ClN2O3S/c1-13-5-8-16(20)12-18(13)22(26(2,24)25)9-3-4-19(23)21-17-11-14-6-7-15(17)10-14/h5,8,12,14-15,17H,3-4,6-7,9-11H2,1-2H3,(H,21,23)/t14-,15-,17+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 398.96 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 124834165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).