2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile

C17H23N5O4S — CID 30012579

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H23N5O4S/c18-14-15-13-16(22(23)24)5-6-17(15)19-9-11-21(12-10-19)27(25,26)20-7-3-1-2-4-8-20/h5-6,13H,1-4,7-12H2
InChIKeyFBQBUAKEMSGJOP-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.71
Rot. Bonds4

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile (PubChem CID 30012579) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
PubChem CID30012579
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H23N5O4S/c18-14-15-13-16(22(23)24)5-6-17(15)19-9-11-21(12-10-19)27(25,26)20-7-3-1-2-4-8-20/h5-6,13H,1-4,7-12H2
InChIKeyFBQBUAKEMSGJOP-UHFFFAOYSA-N
XLogP1.71
TPSA110.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile (CID 30012579) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile?
The InChIKey is FBQBUAKEMSGJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c18-14-15-13-16(22(23)24)5-6-17(15)19-9-11-21(12-10-19)27(25,26)20-7-3-1-2-4-8-20/h5-6,13H,1-4,7-12H2.
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile has a molecular weight of 393.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 30012579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).