2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide

C12H19N5O4S — CID 133306085

IUPAC2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide
SMILESCC1NNC(C)C1CNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H19N5O4S/c1-7-10(8(2)16-15-7)6-14-11-4-3-9(17(18)19)5-12(11)22(13,20)21/h3-5,7-8,10,14-16H,6H2,1-2H3,(H2,13,20,21)
InChIKeyNXKGRAZWVPGTIT-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.16
Rot. Bonds5

About 2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide

2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide (PubChem CID 133306085) has the molecular formula C12H19N5O4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide
PubChem CID133306085
Molecular FormulaC12H19N5O4S
Molecular Weight329.38 g/mol
Exact Mass329.12
IUPAC Name2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide
SMILESCC1NNC(C)C1CNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H19N5O4S/c1-7-10(8(2)16-15-7)6-14-11-4-3-9(17(18)19)5-12(11)22(13,20)21/h3-5,7-8,10,14-16H,6H2,1-2H3,(H2,13,20,21)
InChIKeyNXKGRAZWVPGTIT-UHFFFAOYSA-N
XLogP0.16
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.16
H-Bond Donors ≤ 54
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

N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133306017
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
5-nitro-2-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 71944701
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide
CID 133275255
methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate
CID 55828205
2-[(2-hydroxy-3-phenylpropyl)amino]-5-nitrobenzenesulfonamide
CID 133300989
2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 55377873
2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
CID 133308108
2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide
CID 78814690
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide (CID 133306085) is 2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide is CC1NNC(C)C1CNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide?
The InChIKey is NXKGRAZWVPGTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4S/c1-7-10(8(2)16-15-7)6-14-11-4-3-9(17(18)19)5-12(11)22(13,20)21/h3-5,7-8,10,14-16H,6H2,1-2H3,(H2,13,20,21).
What are the key properties of 2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide?
2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide has a molecular weight of 329.38 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133306085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).