N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide

C18H26N6O4S — CID 55638511

IUPACN-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCc2ccnc(N(C)C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N6O4S/c1-22(2)10-9-21-29(27,28)15-5-6-16(17(12-15)24(25)26)20-13-14-7-8-19-18(11-14)23(3)4/h5-8,11-12,20-21H,9-10,13H2,1-4H3
InChIKeyRXZZTKVERUPGCY-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.51
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide (PubChem CID 55638511) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
PubChem CID55638511
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCc2ccnc(N(C)C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N6O4S/c1-22(2)10-9-21-29(27,28)15-5-6-16(17(12-15)24(25)26)20-13-14-7-8-19-18(11-14)23(3)4/h5-8,11-12,20-21H,9-10,13H2,1-4H3
InChIKeyRXZZTKVERUPGCY-UHFFFAOYSA-N
XLogP1.51
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
4-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
CID 11235673
N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide
CID 46576670
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55346473
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 55346612
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436
N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
CID 9250673
2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide
CID 47955033
6-amino-N-[2-(dimethylamino)ethyl]-5-nitropyridine-3-sulfonamide
CID 82222955

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide (CID 55638511) is N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(NCc2ccnc(N(C)C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is RXZZTKVERUPGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-22(2)10-9-21-29(27,28)15-5-6-16(17(12-15)24(25)26)20-13-14-7-8-19-18(11-14)23(3)4/h5-8,11-12,20-21H,9-10,13H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55638511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).