(3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol

C27H26Cl2F3N3O4S — CID 166592503

IUPAC(3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol
SMILESCCCN=S(=O)(N[C@H]1COC[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H26Cl2F3N3O4S/c1-2-11-33-40(37,19-7-5-18(6-8-19)39-27(30,31)32)34-22-14-38-15-25(26(22)36)35-23-9-3-16(28)12-20(23)21-13-17(29)4-10-24(21)35/h3-10,12-13,22,25-26,36H,2,11,14-15H2,1H3,(H,33,34,37)/t22-,25+,26+,40?/m0/s1
InChIKeyJJYDMZSMOFRXID-RJPXBNAZSA-N
MW616.49 g/mol
LogP6.74
Rot. Bonds7

About (3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol

(3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol (PubChem CID 166592503) has the molecular formula C27H26Cl2F3N3O4S and a molecular weight of 616.49 g/mol. Its IUPAC name is (3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol.

Molecular Properties

Compound Name(3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol
PubChem CID166592503
Molecular FormulaC27H26Cl2F3N3O4S
Molecular Weight616.49 g/mol
Exact Mass615.10
IUPAC Name(3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol
SMILESCCCN=S(=O)(N[C@H]1COC[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H26Cl2F3N3O4S/c1-2-11-33-40(37,19-7-5-18(6-8-19)39-27(30,31)32)34-22-14-38-15-25(26(22)36)35-23-9-3-16(28)12-20(23)21-13-17(29)4-10-24(21)35/h3-10,12-13,22,25-26,36H,2,11,14-15H2,1H3,(H,33,34,37)/t22-,25+,26+,40?/m0/s1
InChIKeyJJYDMZSMOFRXID-RJPXBNAZSA-N
XLogP6.74
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.49
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S,5S)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol
CID 166592415
(3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol
CID 175824544
N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694177
tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126693842
tert-butyl (3R,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135316019
2-phenoxazin-10-yl-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592772
(1R,2R,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592700
(1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592831
N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694185
(3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592590
(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol
CID 126530816
(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592570

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol?
The IUPAC name of (3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol (CID 166592503) is (3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol.
What is the SMILES notation for (3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol?
The canonical SMILES for (3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol is CCCN=S(=O)(N[C@H]1COC[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol?
The InChIKey is JJYDMZSMOFRXID-RJPXBNAZSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O4S/c1-2-11-33-40(37,19-7-5-18(6-8-19)39-27(30,31)32)34-22-14-38-15-25(26(22)36)35-23-9-3-16(28)12-20(23)21-13-17(29)4-10-24(21)35/h3-10,12-13,22,25-26,36H,2,11,14-15H2,1H3,(H,33,34,37)/t22-,25+,26+,40?/m0/s1.
What are the key properties of (3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol?
(3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol has a molecular weight of 616.49 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol is sourced from PubChem (CID 166592503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).