tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate

C23H29N3O5S — CID 67083252

IUPACtert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-23(2,3)31-22(28)26-13-11-16(12-14-26)18-7-10-20(24-15-18)25-21(27)17-5-8-19(9-6-17)32(4,29)30/h5-10,15-16H,11-14H2,1-4H3,(H,24,25,27)
InChIKeySLRIWCTWNPVBEN-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 67083252) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID67083252
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Nametert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-23(2,3)31-22(28)26-13-11-16(12-14-26)18-7-10-20(24-15-18)25-21(27)17-5-8-19(9-6-17)32(4,29)30/h5-10,15-16H,11-14H2,1-4H3,(H,24,25,27)
InChIKeySLRIWCTWNPVBEN-UHFFFAOYSA-N
XLogP3.85
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate (CID 67083252) is tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is SLRIWCTWNPVBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-23(2,3)31-22(28)26-13-11-16(12-14-26)18-7-10-20(24-15-18)25-21(27)17-5-8-19(9-6-17)32(4,29)30/h5-10,15-16H,11-14H2,1-4H3,(H,24,25,27).
What are the key properties of tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 67083252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).