butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate

C18H27N3O4S — CID 146372932

IUPACbutan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate
SMILESCCC(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccncc3)CC2)C1
InChIInChI=1S/C18H27N3O4S/c1-3-14(2)25-18(22)20-12-17(13-20)26(23,24)21-10-6-16(7-11-21)15-4-8-19-9-5-15/h4-5,8-9,14,16-17H,3,6-7,10-13H2,1-2H3
InChIKeyYVBPGRXUOZXZGM-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.21
Rot. Bonds5

About butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate

butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate (PubChem CID 146372932) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate
PubChem CID146372932
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Namebutan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate
SMILESCCC(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccncc3)CC2)C1
InChIInChI=1S/C18H27N3O4S/c1-3-14(2)25-18(22)20-12-17(13-20)26(23,24)21-10-6-16(7-11-21)15-4-8-19-9-5-15/h4-5,8-9,14,16-17H,3,6-7,10-13H2,1-2H3
InChIKeyYVBPGRXUOZXZGM-UHFFFAOYSA-N
XLogP2.21
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate?
The IUPAC name of butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate (CID 146372932) is butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate.
What is the SMILES notation for butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate?
The canonical SMILES for butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate is CCC(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccncc3)CC2)C1.
What is the InChIKey of butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate?
The InChIKey is YVBPGRXUOZXZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-3-14(2)25-18(22)20-12-17(13-20)26(23,24)21-10-6-16(7-11-21)15-4-8-19-9-5-15/h4-5,8-9,14,16-17H,3,6-7,10-13H2,1-2H3.
What are the key properties of butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate?
butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(4-pyridin-4-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146372932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).