4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide

C12H15Br2N3O3S — CID 56510681

IUPAC4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C12H15Br2N3O3S/c13-9-2-3-11(10(14)8-9)21(19,20)17-5-1-4-16(6-7-17)12(15)18/h2-3,8H,1,4-7H2,(H2,15,18)
InChIKeyGZARVALDZCUUPY-UHFFFAOYSA-N
MW441.15 g/mol
LogP1.99
Rot. Bonds2

About 4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide

4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 56510681) has the molecular formula C12H15Br2N3O3S and a molecular weight of 441.15 g/mol. Its IUPAC name is 4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID56510681
Molecular FormulaC12H15Br2N3O3S
Molecular Weight441.15 g/mol
Exact Mass438.92
IUPAC Name4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C12H15Br2N3O3S/c13-9-2-3-11(10(14)8-9)21(19,20)17-5-1-4-16(6-7-17)12(15)18/h2-3,8H,1,4-7H2,(H2,15,18)
InChIKeyGZARVALDZCUUPY-UHFFFAOYSA-N
XLogP1.99
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.15
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide (CID 56510681) is 4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide is NC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1.
What is the InChIKey of 4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is GZARVALDZCUUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3O3S/c13-9-2-3-11(10(14)8-9)21(19,20)17-5-1-4-16(6-7-17)12(15)18/h2-3,8H,1,4-7H2,(H2,15,18).
What are the key properties of 4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 441.15 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 56510681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).