N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide

C18H27N5O5S — CID 55346473

IUPACN-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCC(c2ccco2)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N5O5S/c1-21(2)10-9-20-29(26,27)14-7-8-15(16(12-14)23(24)25)19-13-17(22(3)4)18-6-5-11-28-18/h5-8,11-12,17,19-20H,9-10,13H2,1-4H3
InChIKeyKPZVUKPDMBFHGG-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.74
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 55346473) has the molecular formula C18H27N5O5S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
PubChem CID55346473
Molecular FormulaC18H27N5O5S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCC(c2ccco2)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N5O5S/c1-21(2)10-9-20-29(26,27)14-7-8-15(16(12-14)23(24)25)19-13-17(22(3)4)18-6-5-11-28-18/h5-8,11-12,17,19-20H,9-10,13H2,1-4H3
InChIKeyKPZVUKPDMBFHGG-UHFFFAOYSA-N
XLogP1.74
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.74
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

N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 55346612
1-(furan-2-yl)-N,N-dimethyl-N'-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 4845767
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 41454933
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
CID 55638511
4-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183305
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 46443841

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide (CID 55346473) is N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(NCC(c2ccco2)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is KPZVUKPDMBFHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5S/c1-21(2)10-9-20-29(26,27)14-7-8-15(16(12-14)23(24)25)19-13-17(22(3)4)18-6-5-11-28-18/h5-8,11-12,17,19-20H,9-10,13H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 1.74, 11 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)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55346473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).