N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline

C19H26N5O4S+ — CID 7923071

IUPACN-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
SMILESCN(CCc1ccccn1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N5O4S/c1-21-11-13-23(14-12-21)29(27,28)17-6-7-18(19(15-17)24(25)26)22(2)10-8-16-5-3-4-9-20-16/h3-7,9,15H,8,10-14H2,1-2H3/p+1
InChIKeyMJYPBGAYIGMGAC-UHFFFAOYSA-O
MW420.52 g/mol
LogP0.19
Rot. Bonds7

About N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline

N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline (PubChem CID 7923071) has the molecular formula C19H26N5O4S+ and a molecular weight of 420.52 g/mol. Its IUPAC name is N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
PubChem CID7923071
Molecular FormulaC19H26N5O4S+
Molecular Weight420.52 g/mol
Exact Mass420.17
IUPAC NameN-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
SMILESCN(CCc1ccccn1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N5O4S/c1-21-11-13-23(14-12-21)29(27,28)17-6-7-18(19(15-17)24(25)26)22(2)10-8-16-5-3-4-9-20-16/h3-7,9,15H,8,10-14H2,1-2H3/p+1
InChIKeyMJYPBGAYIGMGAC-UHFFFAOYSA-O
XLogP0.19
TPSA101.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 50.19
H-Bond Donors ≤ 51
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

4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282102
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
2-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrobenzenesulfonamide
CID 133462710
N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26448882
[2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrophenyl]methanol
CID 28963656
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24508344
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
(1R)-1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63370919
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 9183640

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
The IUPAC name of N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline (CID 7923071) is N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline.
What is the SMILES notation for N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
The canonical SMILES for N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline is CN(CCc1ccccn1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
The InChIKey is MJYPBGAYIGMGAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N5O4S/c1-21-11-13-23(14-12-21)29(27,28)17-6-7-18(19(15-17)24(25)26)22(2)10-8-16-5-3-4-9-20-16/h3-7,9,15H,8,10-14H2,1-2H3/p+1.
What are the key properties of N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline has a molecular weight of 420.52 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline is sourced from PubChem (CID 7923071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).