2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C22H25N7O3S2 — CID 16570865

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESO=C(CSc1nnnn1Cc1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C22H25N7O3S2/c30-21(16-33-22-25-27-28-29(22)15-17-8-3-1-4-9-17)24-18-10-7-11-19(14-18)34(31,32)26-20-12-5-2-6-13-23-20/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H,23,26)(H,24,30)
InChIKeyOAUHTHWSFNDKHZ-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.70
Rot. Bonds8

About 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 16570865) has the molecular formula C22H25N7O3S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID16570865
Molecular FormulaC22H25N7O3S2
Molecular Weight499.62 g/mol
Exact Mass499.15
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESO=C(CSc1nnnn1Cc1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C22H25N7O3S2/c30-21(16-33-22-25-27-28-29(22)15-17-8-3-1-4-9-17)24-18-10-7-11-19(14-18)34(31,32)26-20-12-5-2-6-13-23-20/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H,23,26)(H,24,30)
InChIKeyOAUHTHWSFNDKHZ-UHFFFAOYSA-N
XLogP2.70
TPSA131.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 3457198
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4007153
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 27135863
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4676072
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55598443
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
1-benzyl-5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylpyrazole-4-carboxamide
CID 26249061
2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27249393
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55665075

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 16570865) is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is O=C(CSc1nnnn1Cc1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is OAUHTHWSFNDKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S2/c30-21(16-33-22-25-27-28-29(22)15-17-8-3-1-4-9-17)24-18-10-7-11-19(14-18)34(31,32)26-20-12-5-2-6-13-23-20/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H,23,26)(H,24,30).
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 499.62 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 16570865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).