N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide

C21H30N4O7S — CID 55829465

IUPACN-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide
SMILESCOc1cc(C(C)Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])ccc1OCCO
InChIInChI=1S/C21H30N4O7S/c1-15(16-5-8-20(32-12-11-26)21(13-16)31-4)23-18-7-6-17(14-19(18)25(27)28)33(29,30)22-9-10-24(2)3/h5-8,13-15,22-23,26H,9-12H2,1-4H3
InChIKeyUHXMULKMJIZGSO-UHFFFAOYSA-N
MW482.56 g/mol
LogP1.99
Rot. Bonds13

About N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide (PubChem CID 55829465) has the molecular formula C21H30N4O7S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide
PubChem CID55829465
Molecular FormulaC21H30N4O7S
Molecular Weight482.56 g/mol
Exact Mass482.18
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide
SMILESCOc1cc(C(C)Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])ccc1OCCO
InChIInChI=1S/C21H30N4O7S/c1-15(16-5-8-20(32-12-11-26)21(13-16)31-4)23-18-7-6-17(14-19(18)25(27)28)33(29,30)22-9-10-24(2)3/h5-8,13-15,22-23,26H,9-12H2,1-4H3
InChIKeyUHXMULKMJIZGSO-UHFFFAOYSA-N
XLogP1.99
TPSA143.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol
CID 60506217
4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline
CID 55830532
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
CID 9250673
2-[2-methoxy-4-[1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)amino]ethyl]phenoxy]ethanol
CID 55829206
N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide
CID 9109106
3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
CID 94824324

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide (CID 55829465) is N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide is COc1cc(C(C)Nc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])ccc1OCCO.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide?
The InChIKey is UHXMULKMJIZGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7S/c1-15(16-5-8-20(32-12-11-26)21(13-16)31-4)23-18-7-6-17(14-19(18)25(27)28)33(29,30)22-9-10-24(2)3/h5-8,13-15,22-23,26H,9-12H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide has a molecular weight of 482.56 g/mol, XLogP of 1.99, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55829465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).