N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide

C14H14N2O6S2 — CID 23302642

IUPACN-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(S(=O)(=O)c2ccccc2)c1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C14H14N2O6S2/c1-15(23(2,19)20)12-9-6-10-13(14(12)16(17)18)24(21,22)11-7-4-3-5-8-11/h3-10H,1-2H3
InChIKeyLHIBVBOKXKLBJD-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.82
Rot. Bonds5

About N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide

N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide (PubChem CID 23302642) has the molecular formula C14H14N2O6S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide
PubChem CID23302642
Molecular FormulaC14H14N2O6S2
Molecular Weight370.41 g/mol
Exact Mass370.03
IUPAC NameN-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(S(=O)(=O)c2ccccc2)c1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C14H14N2O6S2/c1-15(23(2,19)20)12-9-6-10-13(14(12)16(17)18)24(21,22)11-7-4-3-5-8-11/h3-10H,1-2H3
InChIKeyLHIBVBOKXKLBJD-UHFFFAOYSA-N
XLogP1.82
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.82
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-methyl-N-(2-nitrophenyl)methanesulfonamide
CID 13314625
3-(benzenesulfonyl)-2-nitro-N-pentylaniline
CID 68853978
2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol
CID 133414606
N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
CID 133393071
1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
CID 174676669
2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone
CID 54268944
1,2-bis(benzenesulfonyl)benzene
CID 19980733
N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 133393321
2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
CID 133393473
N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 133439070
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
N-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 95046460

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide (CID 23302642) is N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide is CN(c1cccc(S(=O)(=O)c2ccccc2)c1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide?
The InChIKey is LHIBVBOKXKLBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S2/c1-15(23(2,19)20)12-9-6-10-13(14(12)16(17)18)24(21,22)11-7-4-3-5-8-11/h3-10H,1-2H3.
What are the key properties of N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide?
N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide has a molecular weight of 370.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 23302642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).