2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide

C22H23ClN4O5S — CID 139473187

About 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide

2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide (PubChem CID 139473187) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide
• PubChem CID: 139473187
• Molecular Formula: C22H23ClN4O5S
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.11
• IUPAC Name: 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide
• SMILES: CO[C@H]1CC=CC(CO)=C1n1c(NS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1ccco1
• InChI: InChI=1S/C22H23ClN4O5S/c1-31-18-5-2-4-16(14-28)20(18)27-21(19-6-3-12-32-19)24-25-22(27)26-33(29,30)13-11-15-7-9-17(23)10-8-15/h2-4,6-10,12,18,28H,5,11,13-14H2,1H3,(H,25,26)/t18-/m0/s1
• InChIKey: QXQBJJPOIKZVOZ-SFHVURJKSA-N
• XLogP: 3.35
• TPSA: 119.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide (CID 139473187) is 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide is CO[C@H]1CC=CC(CO)=C1n1c(NS(=O)(=O)CCc2ccc(Cl)cc2)nnc1-c1ccco1.

What is the InChIKey of 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide?

The InChIKey is QXQBJJPOIKZVOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c1-31-18-5-2-4-16(14-28)20(18)27-21(19-6-3-12-32-19)24-25-22(27)26-33(29,30)13-11-15-7-9-17(23)10-8-15/h2-4,6-10,12,18,28H,5,11,13-14H2,1H3,(H,25,26)/t18-/m0/s1.

What are the key properties of 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide?

2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide has a molecular weight of 490.97 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-[(6S)-2-(hydroxymethyl)-6-methoxycyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 139473187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).