3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C18H18N6O4S — CID 118266207

IUPAC3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(C(=O)N3CCOCC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H18N6O4S/c19-29(26,27)15-3-1-2-14(16(15)17-20-22-23-21-17)12-4-6-13(7-5-12)18(25)24-8-10-28-11-9-24/h1-7H,8-11H2,(H2,19,26,27)(H,20,21,22,23)
InChIKeyHJNGNRXJRFNNBY-UHFFFAOYSA-N
MW414.45 g/mol
LogP0.65
Rot. Bonds4

About 3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266207) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266207
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(C(=O)N3CCOCC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H18N6O4S/c19-29(26,27)15-3-1-2-14(16(15)17-20-22-23-21-17)12-4-6-13(7-5-12)18(25)24-8-10-28-11-9-24/h1-7H,8-11H2,(H2,19,26,27)(H,20,21,22,23)
InChIKeyHJNGNRXJRFNNBY-UHFFFAOYSA-N
XLogP0.65
TPSA144.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266207) is 3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(C(=O)N3CCOCC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is HJNGNRXJRFNNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c19-29(26,27)15-3-1-2-14(16(15)17-20-22-23-21-17)12-4-6-13(7-5-12)18(25)24-8-10-28-11-9-24/h1-7H,8-11H2,(H2,19,26,27)(H,20,21,22,23).
What are the key properties of 3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 414.45 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(morpholine-4-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).