N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide

C19H22F3N3O2S — CID 75420088

IUPACN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(N2CCCCCC2)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H22F3N3O2S/c20-19(21,22)16-7-3-4-8-17(16)28(26,27)24-14-15-9-10-23-18(13-15)25-11-5-1-2-6-12-25/h3-4,7-10,13,24H,1-2,5-6,11-12,14H2
InChIKeyOTIDQWSPGLPDEP-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.96
Rot. Bonds5

About N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 75420088) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID75420088
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(N2CCCCCC2)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H22F3N3O2S/c20-19(21,22)16-7-3-4-8-17(16)28(26,27)24-14-15-9-10-23-18(13-15)25-11-5-1-2-6-12-25/h3-4,7-10,13,24H,1-2,5-6,11-12,14H2
InChIKeyOTIDQWSPGLPDEP-UHFFFAOYSA-N
XLogP3.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]quinoline-8-sulfonamide
CID 55873879
2,4-dimethyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 36583669
2-fluoro-4,5-dimethoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 35323775
N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3,4-dihydronaphthalene-2-sulfonamide
CID 55873621
2,4,6-trimethyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 55872466
3,4-difluoro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 36583572
6-chloro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyridine-3-sulfonamide
CID 55874135
N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 91625714
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 90492545
1,2-dimethyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]imidazole-4-sulfonamide
CID 47092488
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzamide
CID 33031482
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
CID 86967032

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 75420088) is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1ccnc(N2CCCCCC2)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OTIDQWSPGLPDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c20-19(21,22)16-7-3-4-8-17(16)28(26,27)24-14-15-9-10-23-18(13-15)25-11-5-1-2-6-12-25/h3-4,7-10,13,24H,1-2,5-6,11-12,14H2.
What are the key properties of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 413.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 75420088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).