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

C17H21N3O4S — CID 47085851

IUPACN-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN(C)C)c1ccccc1
InChIInChI=1S/C17H21N3O4S/c1-14-9-10-16(20(21)22)13-17(14)25(23,24)19(12-11-18(2)3)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
InChIKeyLLTDYGFWKHMCDG-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.66
Rot. Bonds7

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

N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide (PubChem CID 47085851) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
PubChem CID47085851
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN(C)C)c1ccccc1
InChIInChI=1S/C17H21N3O4S/c1-14-9-10-16(20(21)22)13-17(14)25(23,24)19(12-11-18(2)3)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
InChIKeyLLTDYGFWKHMCDG-UHFFFAOYSA-N
XLogP2.66
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-5-nitro-N-phenylbenzenesulfonamide
CID 60604235
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
N-[2-(dimethylamino)ethyl]-3,4-dimethyl-N-phenylbenzenesulfonamide
CID 60604204
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-methyl-N-phenylbenzenesulfonamide
CID 60609634
2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100536739
N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 99580877
N-[2-(dimethylamino)ethyl]-N-(4-nitrophenyl)methanesulfonamide
CID 22668565
N-(2-bromophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100537727
N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 100540982
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide (CID 47085851) is N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN(C)C)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide?
The InChIKey is LLTDYGFWKHMCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-14-9-10-16(20(21)22)13-17(14)25(23,24)19(12-11-18(2)3)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 47085851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).