N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide

C18H22N4O5S — CID 174436859

IUPACN-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2ccc(N3CCNC(C)C3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H22N4O5S/c1-13-12-21(9-8-19-13)17-7-6-16(11-18(17)22(23)24)28(25,26)20-14-4-3-5-15(10-14)27-2/h3-7,10-11,13,19-20H,8-9,12H2,1-2H3
InChIKeyVTMDIFJKMOROOW-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.20
Rot. Bonds6

About N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide

N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide (PubChem CID 174436859) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide
PubChem CID174436859
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC NameN-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2ccc(N3CCNC(C)C3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H22N4O5S/c1-13-12-21(9-8-19-13)17-7-6-16(11-18(17)22(23)24)28(25,26)20-14-4-3-5-15(10-14)27-2/h3-7,10-11,13,19-20H,8-9,12H2,1-2H3
InChIKeyVTMDIFJKMOROOW-UHFFFAOYSA-N
XLogP2.20
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 9186405
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride
CID 22272566
4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide
CID 18285328
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279380
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 133406415
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide (CID 174436859) is N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide is COc1cccc(NS(=O)(=O)c2ccc(N3CCNC(C)C3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
The InChIKey is VTMDIFJKMOROOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-13-12-21(9-8-19-13)17-7-6-16(11-18(17)22(23)24)28(25,26)20-14-4-3-5-15(10-14)27-2/h3-7,10-11,13,19-20H,8-9,12H2,1-2H3.
What are the key properties of N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide has a molecular weight of 406.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 174436859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).