tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

C30H37N3O5S — CID 59656561

IUPACtert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2(C)C)c2ccccc12
InChIInChI=1S/C30H37N3O5S/c1-20-11-7-8-12-21(20)27(34)31-24-15-16-25(23-14-10-9-13-22(23)24)39(36,37)32-26-17-18-33(19-30(26,5)6)28(35)38-29(2,3)4/h7-16,26,32H,17-19H2,1-6H3,(H,31,34)
InChIKeySRAJLFRMXOWNOO-UHFFFAOYSA-N
MW551.71 g/mol
LogP5.71
Rot. Bonds5

About tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 59656561) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID59656561
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Nametert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2(C)C)c2ccccc12
InChIInChI=1S/C30H37N3O5S/c1-20-11-7-8-12-21(20)27(34)31-24-15-16-25(23-14-10-9-13-22(23)24)39(36,37)32-26-17-18-33(19-30(26,5)6)28(35)38-29(2,3)4/h7-16,26,32H,17-19H2,1-6H3,(H,31,34)
InChIKeySRAJLFRMXOWNOO-UHFFFAOYSA-N
XLogP5.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 59656561) is tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is SRAJLFRMXOWNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-20-11-7-8-12-21(20)27(34)31-24-15-16-25(23-14-10-9-13-22(23)24)39(36,37)32-26-17-18-33(19-30(26,5)6)28(35)38-29(2,3)4/h7-16,26,32H,17-19H2,1-6H3,(H,31,34).
What are the key properties of tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 551.71 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59656561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).