4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide

C17H16Cl2F3N3O2S — CID 118855365

IUPAC4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl2F3N3O2S/c18-12-3-5-14(6-4-12)28(26,27)24-13-2-1-7-25(10-13)16-15(19)8-11(9-23-16)17(20,21)22/h3-6,8-9,13,24H,1-2,7,10H2/t13-/m0/s1
InChIKeyDWBXCSXXJMBQTI-ZDUSSCGKSA-N
MW454.30 g/mol
LogP4.35
Rot. Bonds4

About 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide

4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide (PubChem CID 118855365) has the molecular formula C17H16Cl2F3N3O2S and a molecular weight of 454.30 g/mol. Its IUPAC name is 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide
PubChem CID118855365
Molecular FormulaC17H16Cl2F3N3O2S
Molecular Weight454.30 g/mol
Exact Mass453.03
IUPAC Name4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl2F3N3O2S/c18-12-3-5-14(6-4-12)28(26,27)24-13-2-1-7-25(10-13)16-15(19)8-11(9-23-16)17(20,21)22/h3-6,8-9,13,24H,1-2,7,10H2/t13-/m0/s1
InChIKeyDWBXCSXXJMBQTI-ZDUSSCGKSA-N
XLogP4.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide (CID 118855365) is 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide is O=S(=O)(N[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide?
The InChIKey is DWBXCSXXJMBQTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16Cl2F3N3O2S/c18-12-3-5-14(6-4-12)28(26,27)24-13-2-1-7-25(10-13)16-15(19)8-11(9-23-16)17(20,21)22/h3-6,8-9,13,24H,1-2,7,10H2/t13-/m0/s1.
What are the key properties of 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide?
4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide has a molecular weight of 454.30 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 118855365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).