N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide

C21H21N5O5S — CID 16748633

IUPACN-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H21N5O5S/c27-21(15-23-32(30,31)20-3-1-2-16-14-22-9-8-19(16)20)25-12-10-24(11-13-25)17-4-6-18(7-5-17)26(28)29/h1-9,14,23H,10-13,15H2
InChIKeyCVRRTVCXZFPDPX-UHFFFAOYSA-N
MW455.50 g/mol
LogP1.77
Rot. Bonds6

About N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide

N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide (PubChem CID 16748633) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
PubChem CID16748633
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC NameN-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H21N5O5S/c27-21(15-23-32(30,31)20-3-1-2-16-14-22-9-8-19(16)20)25-12-10-24(11-13-25)17-4-6-18(7-5-17)26(28)29/h1-9,14,23H,10-13,15H2
InChIKeyCVRRTVCXZFPDPX-UHFFFAOYSA-N
XLogP1.77
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide (CID 16748633) is N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide is O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The InChIKey is CVRRTVCXZFPDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c27-21(15-23-32(30,31)20-3-1-2-16-14-22-9-8-19(16)20)25-12-10-24(11-13-25)17-4-6-18(7-5-17)26(28)29/h1-9,14,23H,10-13,15H2.
What are the key properties of N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide has a molecular weight of 455.50 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 16748633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).