N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide

C13H19BrN2O3S2 — CID 3238971

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide
SMILESCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H19BrN2O3S2/c1-15(21(18,19)13-7-6-11(14)20-13)10-12(17)16-8-4-2-3-5-9-16/h6-7H,2-5,8-10H2,1H3
InChIKeyHNFCZZIHKDBDOR-UHFFFAOYSA-N
MW395.34 g/mol
LogP2.53
Rot. Bonds4

About N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide (PubChem CID 3238971) has the molecular formula C13H19BrN2O3S2 and a molecular weight of 395.34 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide
PubChem CID3238971
Molecular FormulaC13H19BrN2O3S2
Molecular Weight395.34 g/mol
Exact Mass394.00
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide
SMILESCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H19BrN2O3S2/c1-15(21(18,19)13-7-6-11(14)20-13)10-12(17)16-8-4-2-3-5-9-16/h6-7H,2-5,8-10H2,1H3
InChIKeyHNFCZZIHKDBDOR-UHFFFAOYSA-N
XLogP2.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 4342607
5-bromo-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 3237147
N~2~-[(5-bromothien-2-yl)sulfonyl]-N~1~-cyclohexyl-N~2~-methylglycinamide
CID 3245023
5-bromo-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 5056774
2-[4-(5-Bromothiophen-2-yl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 16312813
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16312815
5-bromo-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 5083157
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 9317685
2-{[(5-bromo-2-thienyl)sulfonyl]amino}-N-cyclohexylacetamide
CID 15992302
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-cycloheptylacetamide
CID 22427324
5-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 3451995
2-[[(5-Bromo-2-thienyl)sulfonyl](methyl)amino]-N-cycloheptylacetamide
CID 3533598

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide (CID 3238971) is N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide is CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide?
The InChIKey is HNFCZZIHKDBDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S2/c1-15(21(18,19)13-7-6-11(14)20-13)10-12(17)16-8-4-2-3-5-9-16/h6-7H,2-5,8-10H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide has a molecular weight of 395.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-5-bromo-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 3238971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).