N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide

C17H19N7O4S2 — CID 4841400

IUPACN-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N7O4S2/c1-22(2)11-10-18-30(27,28)14-8-9-16(15(12-14)24(25)26)29-17-19-20-21-23(17)13-6-4-3-5-7-13/h3-9,12,18H,10-11H2,1-2H3
InChIKeyJJHLAKCNWXKGMA-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.56
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide

N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide (PubChem CID 4841400) has the molecular formula C17H19N7O4S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide
PubChem CID4841400
Molecular FormulaC17H19N7O4S2
Molecular Weight449.52 g/mol
Exact Mass449.09
IUPAC NameN-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N7O4S2/c1-22(2)11-10-18-30(27,28)14-8-9-16(15(12-14)24(25)26)29-17-19-20-21-23(17)13-6-4-3-5-7-13/h3-9,12,18H,10-11H2,1-2H3
InChIKeyJJHLAKCNWXKGMA-UHFFFAOYSA-N
XLogP1.56
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide (CID 4841400) is N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide?
The InChIKey is JJHLAKCNWXKGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4S2/c1-22(2)11-10-18-30(27,28)14-8-9-16(15(12-14)24(25)26)29-17-19-20-21-23(17)13-6-4-3-5-7-13/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide has a molecular weight of 449.52 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 4841400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).