1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane

C17H26N4O4S — CID 2922025

IUPAC1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)CC1
InChIInChI=1S/C17H26N4O4S/c1-18-10-12-20(13-11-18)26(24,25)17-14-15(21(22)23)6-7-16(17)19-8-4-2-3-5-9-19/h6-7,14H,2-5,8-13H2,1H3
InChIKeyKHOQMUDZNVBMAR-UHFFFAOYSA-N
MW382.49 g/mol
LogP1.91
Rot. Bonds4

About 1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane

1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane (PubChem CID 2922025) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane
PubChem CID2922025
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)CC1
InChIInChI=1S/C17H26N4O4S/c1-18-10-12-20(13-11-18)26(24,25)17-14-15(21(22)23)6-7-16(17)19-8-4-2-3-5-9-19/h6-7,14H,2-5,8-13H2,1H3
InChIKeyKHOQMUDZNVBMAR-UHFFFAOYSA-N
XLogP1.91
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.91
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

Benzenesulfonamide, 2-amino-N-ethyl-5-nitro-N-phenyl-
CID 67001
4-[2-(4-Ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
CID 558538
1-(Benzenesulfonyl)-4-(4-nitrophenyl)piperazine
CID 3113458
4-{[2-(4-Methyl-1-piperazinyl)-5-nitrophenyl]sulfonyl}morpholine
CID 2920401
2-(Hexylamino)-5-nitrobenzenesulfonamide
CID 44586645
2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155167971
5-Nitro-2-(octylamino)benzenesulfonamide
CID 155168039
2-(hexylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 155168070
1-(2-Nitrophenyl)sulfonyl-4-phenylpiperazine
CID 779470
1-Methyl-4-[(3-nitrophenyl)sulfonyl]piperazine
CID 2842418
1-Methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine
CID 5019668
5-Nitro-2-piperidin-1-ylbenzenesulfonamide
CID 14910325

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane (CID 2922025) is 1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane is CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane?
The InChIKey is KHOQMUDZNVBMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-18-10-12-20(13-11-18)26(24,25)17-14-15(21(22)23)6-7-16(17)19-8-4-2-3-5-9-19/h6-7,14H,2-5,8-13H2,1H3.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane?
1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane has a molecular weight of 382.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]azepane is sourced from PubChem (CID 2922025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).