5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide

C17H22FN3O3S2 — CID 91215086

IUPAC5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide
SMILESCN(C)CC(N=O)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1
InChIInChI=1S/C17H22FN3O3S2/c1-20(2)11-16(19-22)17-10-15(12-25-17)26(23,24)21(3)9-8-13-4-6-14(18)7-5-13/h4-7,10,12,16H,8-9,11H2,1-3H3
InChIKeyVHMAYWAUVGFGNS-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.12
Rot. Bonds9

About 5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide

5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide (PubChem CID 91215086) has the molecular formula C17H22FN3O3S2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide
PubChem CID91215086
Molecular FormulaC17H22FN3O3S2
Molecular Weight399.51 g/mol
Exact Mass399.11
IUPAC Name5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide
SMILESCN(C)CC(N=O)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1
InChIInChI=1S/C17H22FN3O3S2/c1-20(2)11-16(19-22)17-10-15(12-25-17)26(23,24)21(3)9-8-13-4-6-14(18)7-5-13/h4-7,10,12,16H,8-9,11H2,1-3H3
InChIKeyVHMAYWAUVGFGNS-UHFFFAOYSA-N
XLogP3.12
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Benzyl-4-(thiophene-2-sulfonyl)-piperazine
CID 649627
1-Benzyl-4-[(2,5-dimethylthien-3-yl)sulfonyl]piperazine
CID 6603587
N-benzyl-N-propan-2-ylthiophene-2-sulfonamide
CID 2813900
1-[(4-Methylphenyl)sulfonyl]-4-(3-thienylmethyl)piperazine
CID 777589
5-Methyl-2-{[4-benzylpiperazinyl]sulfonyl}thiophene
CID 2090982
1-[(3-Fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazine
CID 4768672
1-(2-Methylbenzyl)-4-(2-thienylsulfonyl)piperazine
CID 6464678
N-[(4-fluorophenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 16377120
2-fluoro-N-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 16932924
3-fluoro-N-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 16932951
4-fluoro-3-methyl-N-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 16932969
3-fluoro-N-(2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 16933051

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide?
The IUPAC name of 5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide (CID 91215086) is 5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide is CN(C)CC(N=O)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1.
What is the InChIKey of 5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide?
The InChIKey is VHMAYWAUVGFGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3S2/c1-20(2)11-16(19-22)17-10-15(12-25-17)26(23,24)21(3)9-8-13-4-6-14(18)7-5-13/h4-7,10,12,16H,8-9,11H2,1-3H3.
What are the key properties of 5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide?
5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide has a molecular weight of 399.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 91215086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).