tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate

C24H29N3O4S — CID 171771805

IUPACtert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)cccc32)cc1
InChIInChI=1S/C24H29N3O4S/c1-18-8-10-19(11-9-18)32(29,30)27-13-12-20-21(6-5-7-22(20)27)25-14-16-26(17-15-25)23(28)31-24(2,3)4/h5-13H,14-17H2,1-4H3
InChIKeyNNEHEHGCNOVKFR-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate (PubChem CID 171771805) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
PubChem CID171771805
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Nametert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)cccc32)cc1
InChIInChI=1S/C24H29N3O4S/c1-18-8-10-19(11-9-18)32(29,30)27-13-12-20-21(6-5-7-22(20)27)25-14-16-26(17-15-25)23(28)31-24(2,3)4/h5-13H,14-17H2,1-4H3
InChIKeyNNEHEHGCNOVKFR-UHFFFAOYSA-N
XLogP4.24
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)indole
CID 10108884
tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate
CID 25221710
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate
CID 118648052
1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole
CID 162664825
tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 175392827
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 13044879
benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 87356866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate (CID 171771805) is tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)cccc32)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate?
The InChIKey is NNEHEHGCNOVKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-18-8-10-19(11-9-18)32(29,30)27-13-12-20-21(6-5-7-22(20)27)25-14-16-26(17-15-25)23(28)31-24(2,3)4/h5-13H,14-17H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171771805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).