N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide

C22H32ClNO5S — CID 87612647

IUPACN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide
SMILESO=C(NCC12CCCC(CCC1)C2)c1cc(OCCS(=O)(=O)CCCO)ccc1Cl
InChIInChI=1S/C22H32ClNO5S/c23-20-7-6-18(29-11-13-30(27,28)12-3-10-25)14-19(20)21(26)24-16-22-8-1-4-17(15-22)5-2-9-22/h6-7,14,17,25H,1-5,8-13,15-16H2,(H,24,26)
InChIKeyCCOQBVGCRJVXRA-UHFFFAOYSA-N
MW458.02 g/mol
LogP3.61
Rot. Bonds10

About N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide

N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide (PubChem CID 87612647) has the molecular formula C22H32ClNO5S and a molecular weight of 458.02 g/mol. Its IUPAC name is N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide.

Molecular Properties

Compound NameN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide
PubChem CID87612647
Molecular FormulaC22H32ClNO5S
Molecular Weight458.02 g/mol
Exact Mass457.17
IUPAC NameN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide
SMILESO=C(NCC12CCCC(CCC1)C2)c1cc(OCCS(=O)(=O)CCCO)ccc1Cl
InChIInChI=1S/C22H32ClNO5S/c23-20-7-6-18(29-11-13-30(27,28)12-3-10-25)14-19(20)21(26)24-16-22-8-1-4-17(15-22)5-2-9-22/h6-7,14,17,25H,1-5,8-13,15-16H2,(H,24,26)
InChIKeyCCOQBVGCRJVXRA-UHFFFAOYSA-N
XLogP3.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.02
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide with MolForge

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Related Compounds

N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide
CID 10228276
N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride
CID 10228275
N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylsulfinyl)propoxy]benzamide
CID 10183534
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide
CID 87786022
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide
CID 87994285
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane
CID 87994284
N-(1-adamantylmethyl)-2-chloro-5-[2-(dimethylamino)ethoxy]benzamide
CID 20670038
N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-4-ylethoxy)benzamide
CID 18336920
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride
CID 87993425
N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride
CID 10276272
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide
CID 21107382
2-chloro-5-[2-(2-chloroethoxy)ethoxy]-N-(cyclooctylmethyl)benzamide;methane
CID 173256832

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide?
The IUPAC name of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide (CID 87612647) is N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide.
What is the SMILES notation for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide?
The canonical SMILES for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide is O=C(NCC12CCCC(CCC1)C2)c1cc(OCCS(=O)(=O)CCCO)ccc1Cl.
What is the InChIKey of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide?
The InChIKey is CCOQBVGCRJVXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClNO5S/c23-20-7-6-18(29-11-13-30(27,28)12-3-10-25)14-19(20)21(26)24-16-22-8-1-4-17(15-22)5-2-9-22/h6-7,14,17,25H,1-5,8-13,15-16H2,(H,24,26).
What are the key properties of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide?
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide has a molecular weight of 458.02 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide is sourced from PubChem (CID 87612647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).