tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate

C26H34FN3O4S — CID 170905132

IUPACtert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C26H34FN3O4S/c1-26(2,3)34-25(31)29-16-14-28(15-17-29)22-13-12-20(24(27)18-22)19-30(21-8-7-9-21)35(32,33)23-10-5-4-6-11-23/h4-6,10-13,18,21H,7-9,14-17,19H2,1-3H3
InChIKeyBBWBRVPEIQGGRB-UHFFFAOYSA-N
MW503.64 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate (PubChem CID 170905132) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate
PubChem CID170905132
Molecular FormulaC26H34FN3O4S
Molecular Weight503.64 g/mol
Exact Mass503.23
IUPAC Nametert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C26H34FN3O4S/c1-26(2,3)34-25(31)29-16-14-28(15-17-29)22-13-12-20(24(27)18-22)19-30(21-8-7-9-21)35(32,33)23-10-5-4-6-11-23/h4-6,10-13,18,21H,7-9,14-17,19H2,1-3H3
InChIKeyBBWBRVPEIQGGRB-UHFFFAOYSA-N
XLogP4.63
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810
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CID 67388604
tert-butyl 4-[3-fluoro-4-[[(2S)-3-methyl-1,1-dioxo-1,3-thiazolidin-2-yl]methyl]phenyl]piperazine-1-carboxylate
CID 141454576
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
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CID 69363112
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
CID 24828285
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate (CID 170905132) is tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is BBWBRVPEIQGGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-26(2,3)34-25(31)29-16-14-28(15-17-29)22-13-12-20(24(27)18-22)19-30(21-8-7-9-21)35(32,33)23-10-5-4-6-11-23/h4-6,10-13,18,21H,7-9,14-17,19H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170905132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).