2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide

C18H22BrN3O3S2 — CID 3242064

IUPAC2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C18H22BrN3O3S2/c1-14-4-2-5-15(12-14)20-17(23)13-21-8-3-9-22(11-10-21)27(24,25)18-7-6-16(19)26-18/h2,4-7,12H,3,8-11,13H2,1H3,(H,20,23)
InChIKeyMAFSRXGJTIPWGQ-UHFFFAOYSA-N
MW472.43 g/mol
LogP3.15
Rot. Bonds5

About 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide

2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 3242064) has the molecular formula C18H22BrN3O3S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID3242064
Molecular FormulaC18H22BrN3O3S2
Molecular Weight472.43 g/mol
Exact Mass471.03
IUPAC Name2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C18H22BrN3O3S2/c1-14-4-2-5-15(12-14)20-17(23)13-21-8-3-9-22(11-10-21)27(24,25)18-7-6-16(19)26-18/h2,4-7,12H,3,8-11,13H2,1H3,(H,20,23)
InChIKeyMAFSRXGJTIPWGQ-UHFFFAOYSA-N
XLogP3.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide (CID 3242064) is 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1.
What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is MAFSRXGJTIPWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S2/c1-14-4-2-5-15(12-14)20-17(23)13-21-8-3-9-22(11-10-21)27(24,25)18-7-6-16(19)26-18/h2,4-7,12H,3,8-11,13H2,1H3,(H,20,23).
What are the key properties of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide?
2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 472.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 3242064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).