ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid

C24H32N6O4S — CID 163403469

IUPACethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid
SMILESCC.Cc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1S(=O)(=O)N1CCN(CCNC(=O)O)CC1
InChIInChI=1S/C22H26N6O4S.C2H6/c1-16-7-8-18(21-24-20(25-26-21)17-5-3-2-4-6-17)15-19(16)33(31,32)28-13-11-27(12-14-28)10-9-23-22(29)30;1-2/h2-8,15,23H,9-14H2,1H3,(H,29,30)(H,24,25,26);1-2H3
InChIKeyKBPITISEWJPIOJ-UHFFFAOYSA-N
MW500.63 g/mol
LogP3.05
Rot. Bonds7

About ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid

ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid (PubChem CID 163403469) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Nameethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid
PubChem CID163403469
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC Nameethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid
SMILESCC.Cc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1S(=O)(=O)N1CCN(CCNC(=O)O)CC1
InChIInChI=1S/C22H26N6O4S.C2H6/c1-16-7-8-18(21-24-20(25-26-21)17-5-3-2-4-6-17)15-19(16)33(31,32)28-13-11-27(12-14-28)10-9-23-22(29)30;1-2/h2-8,15,23H,9-14H2,1H3,(H,29,30)(H,24,25,26);1-2H3
InChIKeyKBPITISEWJPIOJ-UHFFFAOYSA-N
XLogP3.05
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid?
The IUPAC name of ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid (CID 163403469) is ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid.
What is the SMILES notation for ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid?
The canonical SMILES for ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid is CC.Cc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1S(=O)(=O)N1CCN(CCNC(=O)O)CC1.
What is the InChIKey of ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid?
The InChIKey is KBPITISEWJPIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S.C2H6/c1-16-7-8-18(21-24-20(25-26-21)17-5-3-2-4-6-17)15-19(16)33(31,32)28-13-11-27(12-14-28)10-9-23-22(29)30;1-2/h2-8,15,23H,9-14H2,1H3,(H,29,30)(H,24,25,26);1-2H3.
What are the key properties of ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid?
ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid has a molecular weight of 500.63 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-[2-methyl-5-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylpiperazin-1-yl]ethylcarbamic acid is sourced from PubChem (CID 163403469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).