tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate

C23H31N3O6S2 — CID 169372481

IUPACtert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C23H31N3O6S2/c1-17-5-9-20(10-6-17)33(28,29)24-18-7-11-21(12-8-18)34(30,31)25-19-13-15-26(16-14-19)22(27)32-23(2,3)4/h5-12,19,24-25H,13-16H2,1-4H3
InChIKeyNFGMNWFYJRVPGC-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.47
Rot. Bonds6

About tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 169372481) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID169372481
Molecular FormulaC23H31N3O6S2
Molecular Weight509.65 g/mol
Exact Mass509.17
IUPAC Nametert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C23H31N3O6S2/c1-17-5-9-20(10-6-17)33(28,29)24-18-7-11-21(12-8-18)34(30,31)25-19-13-15-26(16-14-19)22(27)32-23(2,3)4/h5-12,19,24-25H,13-16H2,1-4H3
InChIKeyNFGMNWFYJRVPGC-UHFFFAOYSA-N
XLogP3.47
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168518895
tert-butyl N-[3-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108563207
tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 169372479
tert-butyl 2-[4-(benzenesulfonamido)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55523801
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168581724
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate
CID 55736685

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 169372481) is tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is NFGMNWFYJRVPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-17-5-9-20(10-6-17)33(28,29)24-18-7-11-21(12-8-18)34(30,31)25-19-13-15-26(16-14-19)22(27)32-23(2,3)4/h5-12,19,24-25H,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 169372481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).