N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide

C17H21N3O5S — CID 60604235

IUPACN-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN(C)C)c1ccccc1
InChIInChI=1S/C17H21N3O5S/c1-18(2)11-12-19(14-7-5-4-6-8-14)26(23,24)17-13-15(20(21)22)9-10-16(17)25-3/h4-10,13H,11-12H2,1-3H3
InChIKeyLPAJYEKTQVZNJX-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.36
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide

N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide (PubChem CID 60604235) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
PubChem CID60604235
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN(C)C)c1ccccc1
InChIInChI=1S/C17H21N3O5S/c1-18(2)11-12-19(14-7-5-4-6-8-14)26(23,24)17-13-15(20(21)22)9-10-16(17)25-3/h4-10,13H,11-12H2,1-3H3
InChIKeyLPAJYEKTQVZNJX-UHFFFAOYSA-N
XLogP2.36
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851
N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-methyl-N-phenylbenzenesulfonamide
CID 60609634
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
N-[2-(dimethylamino)ethyl]-3,4-dimethyl-N-phenylbenzenesulfonamide
CID 60604204
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 51248989
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 100537791
N-ethyl-2,5-dimethoxy-N-phenylbenzenesulfonamide
CID 768929

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide (CID 60604235) is N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN(C)C)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide?
The InChIKey is LPAJYEKTQVZNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-18(2)11-12-19(14-7-5-4-6-8-14)26(23,24)17-13-15(20(21)22)9-10-16(17)25-3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 60604235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).