1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C18H28N8O5S3 — CID 139269266

IUPAC1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2cccc(SCC(N)CO)c2)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C18H28N8O5S3/c19-6-7-22-34(30,31)15-5-4-14(11-2-1-3-13(8-11)32-10-12(20)9-27)16(17(15)33(21,28)29)18-23-25-26-24-18/h1-5,8,12,18,22-27H,6-7,9-10,19-20H2,(H2,21,28,29)
InChIKeySKBAYEMPGATAHJ-UHFFFAOYSA-N
MW532.67 g/mol
LogP-2.23
Rot. Bonds11

About 1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269266) has the molecular formula C18H28N8O5S3 and a molecular weight of 532.67 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269266
Molecular FormulaC18H28N8O5S3
Molecular Weight532.67 g/mol
Exact Mass532.13
IUPAC Name1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2cccc(SCC(N)CO)c2)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C18H28N8O5S3/c19-6-7-22-34(30,31)15-5-4-14(11-2-1-3-13(8-11)32-10-12(20)9-27)16(17(15)33(21,28)29)18-23-25-26-24-18/h1-5,8,12,18,22-27H,6-7,9-10,19-20H2,(H2,21,28,29)
InChIKeySKBAYEMPGATAHJ-UHFFFAOYSA-N
XLogP-2.23
TPSA226.72 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 5-2.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269266) is 1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is NCCNS(=O)(=O)c1ccc(-c2cccc(SCC(N)CO)c2)c(C2NNNN2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is SKBAYEMPGATAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O5S3/c19-6-7-22-34(30,31)15-5-4-14(11-2-1-3-13(8-11)32-10-12(20)9-27)16(17(15)33(21,28)29)18-23-25-26-24-18/h1-5,8,12,18,22-27H,6-7,9-10,19-20H2,(H2,21,28,29).
What are the key properties of 1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 532.67 g/mol, XLogP of -2.23, 11 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).