2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide

C21H17ClF3N3O3S — CID 987988

IUPAC2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccnc1
InChIInChI=1S/C21H17ClF3N3O3S/c22-18-9-8-16(21(23,24)25)11-19(18)28(32(30,31)17-6-2-1-3-7-17)14-20(29)27-13-15-5-4-10-26-12-15/h1-12H,13-14H2,(H,27,29)
InChIKeyIKKVXDHCPNLOLK-UHFFFAOYSA-N
MW483.90 g/mol
LogP4.27
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 987988) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID987988
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccnc1
InChIInChI=1S/C21H17ClF3N3O3S/c22-18-9-8-16(21(23,24)25)11-19(18)28(32(30,31)17-6-2-1-3-7-17)14-20(29)27-13-15-5-4-10-26-12-15/h1-12H,13-14H2,(H,27,29)
InChIKeyIKKVXDHCPNLOLK-UHFFFAOYSA-N
XLogP4.27
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.90
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide (CID 987988) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide is O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccnc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is IKKVXDHCPNLOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c22-18-9-8-16(21(23,24)25)11-19(18)28(32(30,31)17-6-2-1-3-7-17)14-20(29)27-13-15-5-4-10-26-12-15/h1-12H,13-14H2,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide?
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 483.90 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 987988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).