1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole

C28H28N4O4S2 — CID 98371160

IUPAC1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole
SMILESCC[C@@H](C)Sc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C28H28N4O4S2/c1-5-19(2)37-28-30-29-27(32(28)25-17-20(35-3)15-16-26(25)36-4)23-18-31(24-14-10-9-13-22(23)24)38(33,34)21-11-7-6-8-12-21/h6-19H,5H2,1-4H3/t19-/m1/s1
InChIKeyVLSKBTDNDULDQX-LJQANCHMSA-N
MW548.69 g/mol
LogP6.03
Rot. Bonds9

About 1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole

1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole (PubChem CID 98371160) has the molecular formula C28H28N4O4S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole
PubChem CID98371160
Molecular FormulaC28H28N4O4S2
Molecular Weight548.69 g/mol
Exact Mass548.16
IUPAC Name1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole
SMILESCC[C@@H](C)Sc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C28H28N4O4S2/c1-5-19(2)37-28-30-29-27(32(28)25-17-20(35-3)15-16-26(25)36-4)23-18-31(24-14-10-9-13-22(23)24)38(33,34)21-11-7-6-8-12-21/h6-19H,5H2,1-4H3/t19-/m1/s1
InChIKeyVLSKBTDNDULDQX-LJQANCHMSA-N
XLogP6.03
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole (CID 98371160) is 1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole is CC[C@@H](C)Sc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1cc(OC)ccc1OC.
What is the InChIKey of 1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole?
The InChIKey is VLSKBTDNDULDQX-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28N4O4S2/c1-5-19(2)37-28-30-29-27(32(28)25-17-20(35-3)15-16-26(25)36-4)23-18-31(24-14-10-9-13-22(23)24)38(33,34)21-11-7-6-8-12-21/h6-19H,5H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole?
1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole has a molecular weight of 548.69 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 98371160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).