3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane

C16H19BrN6O2S — CID 144893208

IUPAC3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane
SMILESCC.NCc1ccc(-c2ccc(Br)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C14H13BrN6O2S.C2H6/c15-11-6-5-10(9-3-1-8(7-16)2-4-9)12(13(11)24(17,22)23)14-18-20-21-19-14;1-2/h1-6H,7,16H2,(H2,17,22,23)(H,18,19,20,21);1-2H3
InChIKeyMITOBGCIXHRTIP-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.43
Rot. Bonds4

About 3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane

3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane (PubChem CID 144893208) has the molecular formula C16H19BrN6O2S and a molecular weight of 439.34 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane
PubChem CID144893208
Molecular FormulaC16H19BrN6O2S
Molecular Weight439.34 g/mol
Exact Mass438.05
IUPAC Name3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane
SMILESCC.NCc1ccc(-c2ccc(Br)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C14H13BrN6O2S.C2H6/c15-11-6-5-10(9-3-1-8(7-16)2-4-9)12(13(11)24(17,22)23)14-18-20-21-19-14;1-2/h1-6H,7,16H2,(H2,17,22,23)(H,18,19,20,21);1-2H3
InChIKeyMITOBGCIXHRTIP-UHFFFAOYSA-N
XLogP2.43
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane (CID 144893208) is 3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane is CC.NCc1ccc(-c2ccc(Br)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane?
The InChIKey is MITOBGCIXHRTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O2S.C2H6/c15-11-6-5-10(9-3-1-8(7-16)2-4-9)12(13(11)24(17,22)23)14-18-20-21-19-14;1-2/h1-6H,7,16H2,(H2,17,22,23)(H,18,19,20,21);1-2H3.
What are the key properties of 3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane?
3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane has a molecular weight of 439.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane is sourced from PubChem (CID 144893208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).