N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide

C18H22F2N2O2S2 — CID 16933222

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC(c1ccsc1)N1CCCCCC1)c1cc(F)ccc1F
InChIInChI=1S/C18H22F2N2O2S2/c19-15-5-6-16(20)18(11-15)26(23,24)21-12-17(14-7-10-25-13-14)22-8-3-1-2-4-9-22/h5-7,10-11,13,17,21H,1-4,8-9,12H2
InChIKeyKHEAFSAKJGAGNA-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.92
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide (PubChem CID 16933222) has the molecular formula C18H22F2N2O2S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide
PubChem CID16933222
Molecular FormulaC18H22F2N2O2S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC(c1ccsc1)N1CCCCCC1)c1cc(F)ccc1F
InChIInChI=1S/C18H22F2N2O2S2/c19-15-5-6-16(20)18(11-15)26(23,24)21-12-17(14-7-10-25-13-14)22-8-3-1-2-4-9-22/h5-7,10-11,13,17,21H,1-4,8-9,12H2
InChIKeyKHEAFSAKJGAGNA-UHFFFAOYSA-N
XLogP3.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 49862519
CID 49862519
CID 49862768
CID 49862768
CID 3238758
CID 3238758
CID 3242269
CID 3242269
CID 5310439
CID 5310439
CID 6710502
CID 6710502
CID 16933218
CID 16933218
CID 3240790
CID 3240790
CID 4768672
CID 4768672
CID 5310550
CID 5310550
CID 6622340
CID 6622340
CID 16933201
CID 16933201

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide (CID 16933222) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide is O=S(=O)(NCC(c1ccsc1)N1CCCCCC1)c1cc(F)ccc1F.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is KHEAFSAKJGAGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2S2/c19-15-5-6-16(20)18(11-15)26(23,24)21-12-17(14-7-10-25-13-14)22-8-3-1-2-4-9-22/h5-7,10-11,13,17,21H,1-4,8-9,12H2.
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 400.52 g/mol, XLogP of 3.92, 6 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)-2-thiophen-3-ylethyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 16933222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).