N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide

C17H23N4O4S+ — CID 9108619

IUPACN,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@@H](C)Nc2[nH+]cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N4O4S/c1-4-20(5-2)26(24,25)15-10-8-14(9-11-15)13(3)19-17-16(21(22)23)7-6-12-18-17/h6-13H,4-5H2,1-3H3,(H,18,19)/p+1/t13-/m1/s1
InChIKeyCDXUTXHMODGPSJ-CYBMUJFWSA-O
MW379.46 g/mol
LogP2.61
Rot. Bonds8

About N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide

N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 9108619) has the molecular formula C17H23N4O4S+ and a molecular weight of 379.46 g/mol. Its IUPAC name is N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID9108619
Molecular FormulaC17H23N4O4S+
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC NameN,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@@H](C)Nc2[nH+]cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N4O4S/c1-4-20(5-2)26(24,25)15-10-8-14(9-11-15)13(3)19-17-16(21(22)23)7-6-12-18-17/h6-13H,4-5H2,1-3H3,(H,18,19)/p+1/t13-/m1/s1
InChIKeyCDXUTXHMODGPSJ-CYBMUJFWSA-O
XLogP2.61
TPSA106.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine
CID 9211227
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575485
N,N-diethyl-4-[(1R)-1-[[(2R)-5-hydroxypentan-2-yl]amino]ethyl]benzenesulfonamide
CID 97233261
N,N-diethyl-4-[1-(2-hydroxyethylamino)ethyl]benzenesulfonamide
CID 111750198
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide
CID 7546717
(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55338990
4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide
CID 33482623
(2R)-2-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]propanamide
CID 119269826
N,N-diethyl-4-[1-[(2-hydroxy-2-phenylethyl)amino]ethyl]benzenesulfonamide
CID 42937239
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide (CID 9108619) is N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc([C@@H](C)Nc2[nH+]cccc2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is CDXUTXHMODGPSJ-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H22N4O4S/c1-4-20(5-2)26(24,25)15-10-8-14(9-11-15)13(3)19-17-16(21(22)23)7-6-12-18-17/h6-13H,4-5H2,1-3H3,(H,18,19)/p+1/t13-/m1/s1.
What are the key properties of N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide?
N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 379.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 9108619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).