N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide

C16H16N6O4S — CID 47814370

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C16H16N6O4S/c1-12(13-5-3-7-15(9-13)22(23)24)20(2)27(25,26)16-8-4-6-14(10-16)21-11-17-18-19-21/h3-12H,1-2H3
InChIKeyYBHUCTVPMYCOOX-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.95
Rot. Bonds6

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide (PubChem CID 47814370) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide
PubChem CID47814370
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C16H16N6O4S/c1-12(13-5-3-7-15(9-13)22(23)24)20(2)27(25,26)16-8-4-6-14(10-16)21-11-17-18-19-21/h3-12H,1-2H3
InChIKeyYBHUCTVPMYCOOX-UHFFFAOYSA-N
XLogP1.95
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525683
3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 55689394
3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525700
3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525717
2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide
CID 43053810
3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
CID 107858848
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
CID 769957
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide
CID 46546081
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8813971
4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
N-methyl-N-(oxan-2-ylmethyl)-3-(tetrazol-1-yl)benzenesulfonamide
CID 86854844
N'-ethyl-N'-[1-[3-(tetrazol-1-yl)phenyl]ethyl]ethane-1,2-diamine
CID 66657935

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide (CID 47814370) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide is CC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1cccc(-n2cnnn2)c1.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide?
The InChIKey is YBHUCTVPMYCOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-12(13-5-3-7-15(9-13)22(23)24)20(2)27(25,26)16-8-4-6-14(10-16)21-11-17-18-19-21/h3-12H,1-2H3.
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide has a molecular weight of 388.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 47814370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).