N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide

C19H24N4O5S3 — CID 16553917

IUPACN-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)s1
InChIInChI=1S/C19H24N4O5S3/c1-14(24)21-13-16-9-10-19(29-16)31(27,28)22-15-6-5-7-17(12-15)30(25,26)23-18-8-3-2-4-11-20-18/h5-7,9-10,12,22H,2-4,8,11,13H2,1H3,(H,20,23)(H,21,24)
InChIKeyJJBLTYKJURVHQN-UHFFFAOYSA-N
MW484.63 g/mol
LogP2.44
Rot. Bonds7

About N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide

N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide (PubChem CID 16553917) has the molecular formula C19H24N4O5S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
PubChem CID16553917
Molecular FormulaC19H24N4O5S3
Molecular Weight484.63 g/mol
Exact Mass484.09
IUPAC NameN-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)s1
InChIInChI=1S/C19H24N4O5S3/c1-14(24)21-13-16-9-10-19(29-16)31(27,28)22-15-6-5-7-17(12-15)30(25,26)23-18-8-3-2-4-11-20-18/h5-7,9-10,12,22H,2-4,8,11,13H2,1H3,(H,20,23)(H,21,24)
InChIKeyJJBLTYKJURVHQN-UHFFFAOYSA-N
XLogP2.44
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide
CID 55353390
(2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 9477293
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
N-[[5-[(4-methylphenyl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 16553822
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
N-[[5-[(3,4-dimethoxyphenyl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 16553867
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
N-[[5-[(4-acetamido-3-chlorophenyl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 16604918
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385751
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide (CID 16553917) is N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide is CC(=O)NCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)s1.
What is the InChIKey of N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide?
The InChIKey is JJBLTYKJURVHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S3/c1-14(24)21-13-16-9-10-19(29-16)31(27,28)22-15-6-5-7-17(12-15)30(25,26)23-18-8-3-2-4-11-20-18/h5-7,9-10,12,22H,2-4,8,11,13H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide?
N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 484.63 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 16553917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).