(S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide

C21H30ClN3O4S2 — CID 166483423

IUPAC(S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide
SMILESCCC[C@H](N[S@@](=O)C(C)(C)C)c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C21H30ClN3O4S2/c1-6-7-18(25-30(26)21(2,3)4)16-11-24-20(17-12-23-19(22)10-15(16)17)29-13-8-14(9-13)31(5,27)28/h10-14,18,25H,6-9H2,1-5H3/t13?,14?,18-,30-/m0/s1
InChIKeyDFRGZAPUMDPNTG-ZKJXZYGSSA-N
MW488.08 g/mol
LogP4.13
Rot. Bonds8

About (S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide (PubChem CID 166483423) has the molecular formula C21H30ClN3O4S2 and a molecular weight of 488.08 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide
PubChem CID166483423
Molecular FormulaC21H30ClN3O4S2
Molecular Weight488.08 g/mol
Exact Mass487.14
IUPAC Name(S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide
SMILESCCC[C@H](N[S@@](=O)C(C)(C)C)c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C21H30ClN3O4S2/c1-6-7-18(25-30(26)21(2,3)4)16-11-24-20(17-12-23-19(22)10-15(16)17)29-13-8-14(9-13)31(5,27)28/h10-14,18,25H,6-9H2,1-5H3/t13?,14?,18-,30-/m0/s1
InChIKeyDFRGZAPUMDPNTG-ZKJXZYGSSA-N
XLogP4.13
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.08
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium
CID 175588956
fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
CID 165117453
5-[(1R)-1-aminobutyl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-amine
CID 166483908
4-[(1S)-1-azido-1-cyclopropylethyl]-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 166483456
4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 166483602
(E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide
CID 176597313
1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol
CID 175552379
4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 175588992
2-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propan-2-amine
CID 166483706
2-(6-chloro-1-cyclobutyloxy-2,7-naphthyridin-4-yl)propan-2-amine;methylsulfinylmethane
CID 166484011
1-(6-chloro-1-cyclopropyloxy-2,7-naphthyridin-4-yl)ethane-1,1-diol
CID 166484349
(S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
CID 90939981

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide (CID 166483423) is (S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide is CCC[C@H](N[S@@](=O)C(C)(C)C)c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Cl)cc12.
What is the InChIKey of (S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide?
The InChIKey is DFRGZAPUMDPNTG-ZKJXZYGSSA-N. The full InChI is InChI=1S/C21H30ClN3O4S2/c1-6-7-18(25-30(26)21(2,3)4)16-11-24-20(17-12-23-19(22)10-15(16)17)29-13-8-14(9-13)31(5,27)28/h10-14,18,25H,6-9H2,1-5H3/t13?,14?,18-,30-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide has a molecular weight of 488.08 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166483423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).