N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide

C20H30N2O4S2 — CID 23280899

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H30N2O4S2/c1-2-17-5-3-4-12-22(17)28(25,26)19-10-8-18(9-11-19)27(23,24)21-20-14-15-6-7-16(20)13-15/h8-11,15-17,20-21H,2-7,12-14H2,1H3/t15-,16-,17-,20-/m0/s1
InChIKeyXWHQLPPESUDCIB-BOSXTWCSSA-N
MW426.60 g/mol
LogP3.11
Rot. Bonds6

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 23280899) has the molecular formula C20H30N2O4S2 and a molecular weight of 426.60 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID23280899
Molecular FormulaC20H30N2O4S2
Molecular Weight426.60 g/mol
Exact Mass426.16
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H30N2O4S2/c1-2-17-5-3-4-12-22(17)28(25,26)19-10-8-18(9-11-19)27(23,24)21-20-14-15-6-7-16(20)13-15/h8-11,15-17,20-21H,2-7,12-14H2,1H3/t15-,16-,17-,20-/m0/s1
InChIKeyXWHQLPPESUDCIB-BOSXTWCSSA-N
XLogP3.11
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 1373918
N-(2-bicyclo[2.2.1]heptanyl)-4-ethoxybenzenesulfonamide
CID 4297774
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
CID 98084772
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
CID 50898130
N-(2-bicyclo[2.2.1]heptanyl)-4-chlorobenzenesulfonamide
CID 2894402
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845822
2-ethyl-1-(4-isocyanatophenyl)sulfonylpiperidine
CID 169354521
methyl N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]carbamate
CID 40635393
1-[4-(3-chloropropyl)phenyl]sulfonyl-2-ethylpiperidine
CID 62922384
2-chloro-N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 28962638
ethyl 2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylanilino]-2-oxoacetate
CID 7369009

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide (CID 23280899) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide is CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is XWHQLPPESUDCIB-BOSXTWCSSA-N. The full InChI is InChI=1S/C20H30N2O4S2/c1-2-17-5-3-4-12-22(17)28(25,26)19-10-8-18(9-11-19)27(23,24)21-20-14-15-6-7-16(20)13-15/h8-11,15-17,20-21H,2-7,12-14H2,1H3/t15-,16-,17-,20-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 426.60 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 23280899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).