2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide

C21H24ClF2N3O3S — CID 11554632

IUPAC2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide
SMILESCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2c(F)ccc(F)c2Cl)CC1
InChIInChI=1S/C21H24ClF2N3O3S/c1-3-31(29,30)27-12-9-21(10-13-27,17-6-4-5-11-25-17)14(2)26-20(28)18-15(23)7-8-16(24)19(18)22/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyHIDPBGHZPDCQLC-AWEZNQCLSA-N
MW471.96 g/mol
LogP3.52
Rot. Bonds6

About 2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide

2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide (PubChem CID 11554632) has the molecular formula C21H24ClF2N3O3S and a molecular weight of 471.96 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide
PubChem CID11554632
Molecular FormulaC21H24ClF2N3O3S
Molecular Weight471.96 g/mol
Exact Mass471.12
IUPAC Name2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide
SMILESCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2c(F)ccc(F)c2Cl)CC1
InChIInChI=1S/C21H24ClF2N3O3S/c1-3-31(29,30)27-12-9-21(10-13-27,17-6-4-5-11-25-17)14(2)26-20(28)18-15(23)7-8-16(24)19(18)22/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyHIDPBGHZPDCQLC-AWEZNQCLSA-N
XLogP3.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide (CID 11554632) is 2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide is CCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2c(F)ccc(F)c2Cl)CC1.
What is the InChIKey of 2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide?
The InChIKey is HIDPBGHZPDCQLC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClF2N3O3S/c1-3-31(29,30)27-12-9-21(10-13-27,17-6-4-5-11-25-17)14(2)26-20(28)18-15(23)7-8-16(24)19(18)22/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,26,28)/t14-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide?
2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide has a molecular weight of 471.96 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide is sourced from PubChem (CID 11554632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).