N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide

C18H23N3O3S2 — CID 78851118

IUPACN-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide
SMILESCN1CCCN(C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C18H23N3O3S2/c1-20-9-3-10-21(12-11-20)17(22)14-15-5-7-16(8-6-15)19-26(23,24)18-4-2-13-25-18/h2,4-8,13,19H,3,9-12,14H2,1H3
InChIKeyCOMLHLQDWLXEIF-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.26
Rot. Bonds5

About N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide

N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide (PubChem CID 78851118) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide
PubChem CID78851118
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide
SMILESCN1CCCN(C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C18H23N3O3S2/c1-20-9-3-10-21(12-11-20)17(22)14-15-5-7-16(8-6-15)19-26(23,24)18-4-2-13-25-18/h2,4-8,13,19H,3,9-12,14H2,1H3
InChIKeyCOMLHLQDWLXEIF-UHFFFAOYSA-N
XLogP2.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]phenyl]thiophene-2-sulfonamide
CID 55814844
N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide
CID 119634459
N-[4-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide;hydrochloride
CID 120571168
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-sulfonamide
CID 47097552
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
N-(2-methylcyclohexyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 42951526
N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]thiophene-2-sulfonamide
CID 110314426
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
N-(1-hydroxypropan-2-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 78856474
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 55735081
N-(4-chlorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39154419
3-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid
CID 119221285

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide (CID 78851118) is N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide is CN1CCCN(C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)CC1.
What is the InChIKey of N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is COMLHLQDWLXEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-20-9-3-10-21(12-11-20)17(22)14-15-5-7-16(8-6-15)19-26(23,24)18-4-2-13-25-18/h2,4-8,13,19H,3,9-12,14H2,1H3.
What are the key properties of N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide?
N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 393.53 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 78851118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).