tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate

C27H32ClN3O8S2 — CID 22710203

IUPACtert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)CC1CC1OCCO1
InChIInChI=1S/C27H32ClN3O8S2/c1-27(2,3)39-26(32)30-12-11-29(18-21(30)17-25-37-13-14-38-25)41(35,36)24-16-19-15-20(28)9-10-23(19)31(24)40(33,34)22-7-5-4-6-8-22/h4-10,15-16,21,25H,11-14,17-18H2,1-3H3
InChIKeyQYNHARHSPSCNEB-UHFFFAOYSA-N
MW626.15 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate

tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 22710203) has the molecular formula C27H32ClN3O8S2 and a molecular weight of 626.15 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate
PubChem CID22710203
Molecular FormulaC27H32ClN3O8S2
Molecular Weight626.15 g/mol
Exact Mass625.13
IUPAC Nametert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)CC1CC1OCCO1
InChIInChI=1S/C27H32ClN3O8S2/c1-27(2,3)39-26(32)30-12-11-29(18-21(30)17-25-37-13-14-38-25)41(35,36)24-16-19-15-20(28)9-10-23(19)31(24)40(33,34)22-7-5-4-6-8-22/h4-10,15-16,21,25H,11-14,17-18H2,1-3H3
InChIKeyQYNHARHSPSCNEB-UHFFFAOYSA-N
XLogP3.90
TPSA124.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.15
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate (CID 22710203) is tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2)CC1CC1OCCO1.
What is the InChIKey of tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is QYNHARHSPSCNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O8S2/c1-27(2,3)39-26(32)30-12-11-29(18-21(30)17-25-37-13-14-38-25)41(35,36)24-16-19-15-20(28)9-10-23(19)31(24)40(33,34)22-7-5-4-6-8-22/h4-10,15-16,21,25H,11-14,17-18H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate?
tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 626.15 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 22710203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).