N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide

C16H21N5O4S — CID 72900468

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1)c1nncn1C
InChIInChI=1S/C16H21N5O4S/c1-12(15-18-17-11-20(15)2)19-26(23,24)14-5-3-4-13(10-14)16(22)21-6-8-25-9-7-21/h3-5,10-12,19H,6-9H2,1-2H3
InChIKeyGHEGVQSANMJHOD-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.33
Rot. Bonds5

About N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide (PubChem CID 72900468) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
PubChem CID72900468
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1)c1nncn1C
InChIInChI=1S/C16H21N5O4S/c1-12(15-18-17-11-20(15)2)19-26(23,24)14-5-3-4-13(10-14)16(22)21-6-8-25-9-7-21/h3-5,10-12,19H,6-9H2,1-2H3
InChIKeyGHEGVQSANMJHOD-UHFFFAOYSA-N
XLogP0.33
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide (CID 72900468) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide is CC(NS(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide?
The InChIKey is GHEGVQSANMJHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-12(15-18-17-11-20(15)2)19-26(23,24)14-5-3-4-13(10-14)16(22)21-6-8-25-9-7-21/h3-5,10-12,19H,6-9H2,1-2H3.
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide is sourced from PubChem (CID 72900468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).