6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone

C35H45Cl2F3N6O9S2 — CID 159320932

IUPAC6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC4(CC3)COCCN4C(=O)C(F)(F)F)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCC3(CC2)COCCN3)c1O
InChIInChI=1S/C21H25ClF3N3O5S.C14H20ClN3O4S/c1-19(2,3)17-26-14-5-4-13(22)16(15(14)33-17)34(30,31)27-8-6-20(7-9-27)12-32-11-10-28(20)18(29)21(23,24)25;15-10-1-2-11(16)12(19)13(10)23(20,21)18-6-3-14(4-7-18)9-22-8-5-17-14/h4-5H,6-12H2,1-3H3;1-2,17,19H,3-9,16H2
InChIKeyLDTGCVKISOLYBV-UHFFFAOYSA-N
MW885.81 g/mol
LogP4.49
Rot. Bonds4

About 6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone

6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone (PubChem CID 159320932) has the molecular formula C35H45Cl2F3N6O9S2 and a molecular weight of 885.81 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone
PubChem CID159320932
Molecular FormulaC35H45Cl2F3N6O9S2
Molecular Weight885.81 g/mol
Exact Mass884.20
IUPAC Name6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC4(CC3)COCCN4C(=O)C(F)(F)F)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCC3(CC2)COCCN3)c1O
InChIInChI=1S/C21H25ClF3N3O5S.C14H20ClN3O4S/c1-19(2,3)17-26-14-5-4-13(22)16(15(14)33-17)34(30,31)27-8-6-20(7-9-27)12-32-11-10-28(20)18(29)21(23,24)25;15-10-1-2-11(16)12(19)13(10)23(20,21)18-6-3-14(4-7-18)9-22-8-5-17-14/h4-5H,6-12H2,1-3H3;1-2,17,19H,3-9,16H2
InChIKeyLDTGCVKISOLYBV-UHFFFAOYSA-N
XLogP4.49
TPSA197.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.81
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone (CID 159320932) is 6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC4(CC3)COCCN4C(=O)C(F)(F)F)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCC3(CC2)COCCN3)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is LDTGCVKISOLYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O5S.C14H20ClN3O4S/c1-19(2,3)17-26-14-5-4-13(22)16(15(14)33-17)34(30,31)27-8-6-20(7-9-27)12-32-11-10-28(20)18(29)21(23,24)25;15-10-1-2-11(16)12(19)13(10)23(20,21)18-6-3-14(4-7-18)9-22-8-5-17-14/h4-5H,6-12H2,1-3H3;1-2,17,19H,3-9,16H2.
What are the key properties of 6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone?
6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 885.81 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-(4-oxa-1,9-diazaspiro[5.5]undecan-9-ylsulfonyl)phenol;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 159320932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).