tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C17H24ClN3O5S — CID 167438582

IUPACtert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(S(=O)(=O)Cl)nc2C(N2CCOCC2)C1
InChIInChI=1S/C17H24ClN3O5S/c1-17(2,3)26-16(22)21-10-12-4-5-14(27(18,23)24)19-15(12)13(11-21)20-6-8-25-9-7-20/h4-5,13H,6-11H2,1-3H3
InChIKeyXVHQBVHCZLMSCP-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 167438582) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID167438582
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Nametert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(S(=O)(=O)Cl)nc2C(N2CCOCC2)C1
InChIInChI=1S/C17H24ClN3O5S/c1-17(2,3)26-16(22)21-10-12-4-5-14(27(18,23)24)19-15(12)13(11-21)20-6-8-25-9-7-20/h4-5,13H,6-11H2,1-3H3
InChIKeyXVHQBVHCZLMSCP-UHFFFAOYSA-N
XLogP2.13
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 167438582) is tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(S(=O)(=O)Cl)nc2C(N2CCOCC2)C1.
What is the InChIKey of tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is XVHQBVHCZLMSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O5S/c1-17(2,3)26-16(22)21-10-12-4-5-14(27(18,23)24)19-15(12)13(11-21)20-6-8-25-9-7-20/h4-5,13H,6-11H2,1-3H3.
What are the key properties of tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 417.92 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chlorosulfonyl-8-morpholin-4-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 167438582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).