4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

C23H28ClN3O5S — CID 43061200

IUPAC4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)ccc2Cl)C1
InChIInChI=1S/C23H28ClN3O5S/c1-16-5-4-12-27(14-16)33(30,31)21-13-17(6-11-20(21)24)23(29)25-18-7-9-19(10-8-18)32-15-22(28)26(2)3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,25,29)
InChIKeyURZYIBFKCKCTEU-UHFFFAOYSA-N
MW494.01 g/mol
LogP3.48
Rot. Bonds7

About 4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43061200) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID43061200
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)ccc2Cl)C1
InChIInChI=1S/C23H28ClN3O5S/c1-16-5-4-12-27(14-16)33(30,31)21-13-17(6-11-20(21)24)23(29)25-18-7-9-19(10-8-18)32-15-22(28)26(2)3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,25,29)
InChIKeyURZYIBFKCKCTEU-UHFFFAOYSA-N
XLogP3.48
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 30860403
4-chloro-N-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4841202
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530
4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42945084
4-chloro-3-(3-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 60518959
4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40820715
4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55387937
4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42992443
4-chloro-N-(2,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26359533
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 24530164

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 43061200) is 4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)ccc2Cl)C1.
What is the InChIKey of 4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is URZYIBFKCKCTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-16-5-4-12-27(14-16)33(30,31)21-13-17(6-11-20(21)24)23(29)25-18-7-9-19(10-8-18)32-15-22(28)26(2)3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,25,29).
What are the key properties of 4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 494.01 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43061200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).