N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide

C20H29ClN2O3S — CID 129376494

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1Cl
InChIInChI=1S/C20H29ClN2O3S/c1-4-23(5-2)27(25,26)19-12-16(8-9-18(19)21)20(24)22-13(3)17-11-14-6-7-15(17)10-14/h8-9,12-15,17H,4-7,10-11H2,1-3H3,(H,22,24)/t13-,14-,15-,17+/m0/s1
InChIKeyDJELACCTDWEBCY-QBYUYEEZSA-N
MW412.98 g/mol
LogP3.92
Rot. Bonds7

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide (PubChem CID 129376494) has the molecular formula C20H29ClN2O3S and a molecular weight of 412.98 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide
PubChem CID129376494
Molecular FormulaC20H29ClN2O3S
Molecular Weight412.98 g/mol
Exact Mass412.16
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1Cl
InChIInChI=1S/C20H29ClN2O3S/c1-4-23(5-2)27(25,26)19-12-16(8-9-18(19)21)20(24)22-13(3)17-11-14-6-7-15(17)10-14/h8-9,12-15,17H,4-7,10-11H2,1-3H3,(H,22,24)/t13-,14-,15-,17+/m0/s1
InChIKeyDJELACCTDWEBCY-QBYUYEEZSA-N
XLogP3.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.98
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 46561051
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide
CID 4839302
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 4216853
N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 98399077
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42912813
4-chloro-3-(diethylsulfamoyl)-N-(4-phenylbutan-2-yl)benzamide
CID 6915635
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 51217175
4-chloro-N-[1-(4-cyanophenyl)ethyl]-3-(diethylsulfamoyl)benzamide
CID 55594718
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
CID 55373507
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
CID 98205461

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide (CID 129376494) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1Cl.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide?
The InChIKey is DJELACCTDWEBCY-QBYUYEEZSA-N. The full InChI is InChI=1S/C20H29ClN2O3S/c1-4-23(5-2)27(25,26)19-12-16(8-9-18(19)21)20(24)22-13(3)17-11-14-6-7-15(17)10-14/h8-9,12-15,17H,4-7,10-11H2,1-3H3,(H,22,24)/t13-,14-,15-,17+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide has a molecular weight of 412.98 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 129376494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).