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

C19H26N4O5S — CID 55346987

IUPACN-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
SMILESCOc1cccc(CN(C)c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H26N4O5S/c1-21(2)11-10-20-29(26,27)17-8-9-18(19(13-17)23(24)25)22(3)14-15-6-5-7-16(12-15)28-4/h5-9,12-13,20H,10-11,14H2,1-4H3
InChIKeyBBRDKESFKIECCP-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.08
Rot. Bonds10

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

N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide (PubChem CID 55346987) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
PubChem CID55346987
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
SMILESCOc1cccc(CN(C)c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H26N4O5S/c1-21(2)11-10-20-29(26,27)17-8-9-18(19(13-17)23(24)25)22(3)14-15-6-5-7-16(12-15)28-4/h5-9,12-13,20H,10-11,14H2,1-4H3
InChIKeyBBRDKESFKIECCP-UHFFFAOYSA-N
XLogP2.08
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
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

4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 63462026
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 18194942
N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 55370415
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436
4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 162754049
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113670
2-[4-[3-(dimethylamino)propylsulfamoyl]-N-methyl-2-nitroanilino]-N-(2,6-dimethylphenyl)acetamide
CID 4841596
N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 86959786

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide (CID 55346987) is N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide is COc1cccc(CN(C)c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is BBRDKESFKIECCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-21(2)11-10-20-29(26,27)17-8-9-18(19(13-17)23(24)25)22(3)14-15-6-5-7-16(12-15)28-4/h5-9,12-13,20H,10-11,14H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55346987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).