N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide

C21H30N2O4S — CID 129376517

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H30N2O4S/c1-14-3-6-18(28(25,26)23-7-9-27-10-8-23)13-19(14)21(24)22-15(2)20-12-16-4-5-17(20)11-16/h3,6,13,15-17,20H,4-5,7-12H2,1-2H3,(H,22,24)/t15-,16-,17-,20-/m0/s1
InChIKeyBXBAWTFRGXCMPB-BOSXTWCSSA-N
MW406.55 g/mol
LogP2.57
Rot. Bonds5

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 129376517) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
PubChem CID129376517
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H30N2O4S/c1-14-3-6-18(28(25,26)23-7-9-27-10-8-23)13-19(14)21(24)22-15(2)20-12-16-4-5-17(20)11-16/h3,6,13,15-17,20H,4-5,7-12H2,1-2H3,(H,22,24)/t15-,16-,17-,20-/m0/s1
InChIKeyBXBAWTFRGXCMPB-BOSXTWCSSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2453465
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 4837472
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311
5-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzamide
CID 3999693
5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide
CID 129376531
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 98288990
5-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylbenzamide;hydrochloride
CID 120616369
N-[1-(2,4-dimethylphenyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 43885091
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2713189
N-[(1S)-1-(furan-2-yl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 8856465
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722
2-methyl-N-(4-methylcyclohexyl)-5-morpholin-4-ylsulfonylbenzamide
CID 2675099

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide (CID 129376517) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is BXBAWTFRGXCMPB-BOSXTWCSSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-14-3-6-18(28(25,26)23-7-9-27-10-8-23)13-19(14)21(24)22-15(2)20-12-16-4-5-17(20)11-16/h3,6,13,15-17,20H,4-5,7-12H2,1-2H3,(H,22,24)/t15-,16-,17-,20-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 406.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 129376517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).