N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide

C19H25FN2O3S2 — CID 16933249

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCCCCC2)cc1F
InChIInChI=1S/C19H25FN2O3S2/c1-25-19-7-6-16(12-17(19)20)27(23,24)21-13-18(15-8-11-26-14-15)22-9-4-2-3-5-10-22/h6-8,11-12,14,18,21H,2-5,9-10,13H2,1H3
InChIKeyFEUWNLDBBJGYAJ-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.79
Rot. Bonds7

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 16933249) has the molecular formula C19H25FN2O3S2 and a molecular weight of 412.55 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID16933249
Molecular FormulaC19H25FN2O3S2
Molecular Weight412.55 g/mol
Exact Mass412.13
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCCCCC2)cc1F
InChIInChI=1S/C19H25FN2O3S2/c1-25-19-7-6-16(12-17(19)20)27(23,24)21-13-18(15-8-11-26-14-15)22-9-4-2-3-5-10-22/h6-8,11-12,14,18,21H,2-5,9-10,13H2,1H3
InChIKeyFEUWNLDBBJGYAJ-UHFFFAOYSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2999542
N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 53316699
N-cyclopentyl-4-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 665629
2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-N-(1-thiophen-2-ylethyl)pentanamide
CID 16286346
Bes(4-OMe)-Gly-N(thien-2-ylmethyl)Gly-NHtBu
CID 3206981
5-fluoro-2-methoxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 16812906
4-methoxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 16823132
3-fluoro-4-methoxy-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)benzenesulfonamide
CID 16888291
4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888328
4-ethoxy-3-fluoro-N-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 16932992
3-fluoro-4-methoxy-N-(2-morpholino-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 16933149
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-3-yl)ethyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 16933349

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 16933249) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCCCCC2)cc1F.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is FEUWNLDBBJGYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3S2/c1-25-19-7-6-16(12-17(19)20)27(23,24)21-13-18(15-8-11-26-14-15)22-9-4-2-3-5-10-22/h6-8,11-12,14,18,21H,2-5,9-10,13H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 412.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16933249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).