tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

C29H35N3O5S — CID 66998354

IUPACtert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1cccc(N(C)C(=O)c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)c1
InChIInChI=1S/C29H35N3O5S/c1-20-9-8-10-22(19-20)31(5)27(33)25-13-14-26(24-12-7-6-11-23(24)25)38(35,36)30-21-15-17-32(18-16-21)28(34)37-29(2,3)4/h6-14,19,21,30H,15-18H2,1-5H3
InChIKeyCREPYPPKJSKCPN-UHFFFAOYSA-N
MW537.68 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 66998354) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID66998354
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Nametert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1cccc(N(C)C(=O)c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)c1
InChIInChI=1S/C29H35N3O5S/c1-20-9-8-10-22(19-20)31(5)27(33)25-13-14-26(24-12-7-6-11-23(24)25)38(35,36)30-21-15-17-32(18-16-21)28(34)37-29(2,3)4/h6-14,19,21,30H,15-18H2,1-5H3
InChIKeyCREPYPPKJSKCPN-UHFFFAOYSA-N
XLogP5.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 66998672
ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 87230277
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656319
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
methyl 4-[(2,4-dimethylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821783
tert-butyl 4-[1-(3-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 103781191
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168518895
tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate
CID 59717999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 66998354) is tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is Cc1cccc(N(C)C(=O)c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)c1.
What is the InChIKey of tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is CREPYPPKJSKCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-20-9-8-10-22(19-20)31(5)27(33)25-13-14-26(24-12-7-6-11-23(24)25)38(35,36)30-21-15-17-32(18-16-21)28(34)37-29(2,3)4/h6-14,19,21,30H,15-18H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 537.68 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 66998354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).