1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane

C16H18BrN3O4S2 — CID 4071806

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane
SMILESO=[N+]([O-])c1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C16H18BrN3O4S2/c17-15-6-7-16(25-15)26(23,24)19-9-1-8-18(10-11-19)12-13-2-4-14(5-3-13)20(21)22/h2-7H,1,8-12H2
InChIKeyZBPVJZBYLAMFML-UHFFFAOYSA-N
MW460.38 g/mol
LogP3.32
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane

1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane (PubChem CID 4071806) has the molecular formula C16H18BrN3O4S2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane
PubChem CID4071806
Molecular FormulaC16H18BrN3O4S2
Molecular Weight460.38 g/mol
Exact Mass458.99
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane
SMILESO=[N+]([O-])c1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C16H18BrN3O4S2/c17-15-6-7-16(25-15)26(23,24)19-9-1-8-18(10-11-19)12-13-2-4-14(5-3-13)20(21)22/h2-7H,1,8-12H2
InChIKeyZBPVJZBYLAMFML-UHFFFAOYSA-N
XLogP3.32
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine
CID 9442908
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8771280
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 43025510
1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 22208036
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 55986110
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814
1-[(4-methylphenyl)methyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 27429093
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane (CID 4071806) is 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane is O=[N+]([O-])c1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane?
The InChIKey is ZBPVJZBYLAMFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4S2/c17-15-6-7-16(25-15)26(23,24)19-9-1-8-18(10-11-19)12-13-2-4-14(5-3-13)20(21)22/h2-7H,1,8-12H2.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane?
1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane has a molecular weight of 460.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4071806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).