N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide

C23H31ClN2O3S — CID 26212163

IUPACN-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C23H31ClN2O3S/c24-21-4-3-19(30(28,29)26-7-1-2-8-26)12-20(21)22(27)25-6-5-23-13-16-9-17(14-23)11-18(10-16)15-23/h3-4,12,16-18H,1-2,5-11,13-15H2,(H,25,27)
InChIKeyLHLPZEFKLADHOT-UHFFFAOYSA-N
MW451.03 g/mol
LogP4.46
Rot. Bonds6

About N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 26212163) has the molecular formula C23H31ClN2O3S and a molecular weight of 451.03 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID26212163
Molecular FormulaC23H31ClN2O3S
Molecular Weight451.03 g/mol
Exact Mass450.17
IUPAC NameN-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C23H31ClN2O3S/c24-21-4-3-19(30(28,29)26-7-1-2-8-26)12-20(21)22(27)25-6-5-23-13-16-9-17(14-23)11-18(10-16)15-23/h3-4,12,16-18H,1-2,5-11,13-15H2,(H,25,27)
InChIKeyLHLPZEFKLADHOT-UHFFFAOYSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
N-(2-benzamidoethyl)-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24660007
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
2-chloro-N-(2-cyclopentylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 32542151
N-[2-(1-adamantyl)ethyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26878686
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
N-[2-(1-adamantyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 4020681
2-chloro-N-(2-pyrrolidin-1-ylethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387613
5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 46387509
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 18127231

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide (CID 26212163) is N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCCC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is LHLPZEFKLADHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3S/c24-21-4-3-19(30(28,29)26-7-1-2-8-26)12-20(21)22(27)25-6-5-23-13-16-9-17(14-23)11-18(10-16)15-23/h3-4,12,16-18H,1-2,5-11,13-15H2,(H,25,27).
What are the key properties of N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 451.03 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 26212163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).