(3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol

C28H26Cl2F3N3O4S — CID 175824544

IUPAC(3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol
SMILESO=S(=N[C@@H]1COC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H]1O)(NCC1CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H26Cl2F3N3O4S/c29-17-3-9-24-21(11-17)22-12-18(30)4-10-25(22)36(24)26-15-39-14-23(27(26)37)35-41(38,34-13-16-1-2-16)20-7-5-19(6-8-20)40-28(31,32)33/h3-12,16,23,26-27,37H,1-2,13-15H2,(H,34,35,38)/t23-,26+,27+,41?/m1/s1
InChIKeyJDZIKEARSHMOTO-JPGCRORSSA-N
MW628.50 g/mol
LogP6.74
Rot. Bonds7

About (3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol

(3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol (PubChem CID 175824544) has the molecular formula C28H26Cl2F3N3O4S and a molecular weight of 628.50 g/mol. Its IUPAC name is (3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol.

Molecular Properties

Compound Name(3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol
PubChem CID175824544
Molecular FormulaC28H26Cl2F3N3O4S
Molecular Weight628.50 g/mol
Exact Mass627.10
IUPAC Name(3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol
SMILESO=S(=N[C@@H]1COC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H]1O)(NCC1CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H26Cl2F3N3O4S/c29-17-3-9-24-21(11-17)22-12-18(30)4-10-25(22)36(24)26-15-39-14-23(27(26)37)35-41(38,34-13-16-1-2-16)20-7-5-19(6-8-20)40-28(31,32)33/h3-12,16,23,26-27,37H,1-2,13-15H2,(H,34,35,38)/t23-,26+,27+,41?/m1/s1
InChIKeyJDZIKEARSHMOTO-JPGCRORSSA-N
XLogP6.74
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.50
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol?
The IUPAC name of (3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol (CID 175824544) is (3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol.
What is the SMILES notation for (3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol?
The canonical SMILES for (3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol is O=S(=N[C@@H]1COC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H]1O)(NCC1CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol?
The InChIKey is JDZIKEARSHMOTO-JPGCRORSSA-N. The full InChI is InChI=1S/C28H26Cl2F3N3O4S/c29-17-3-9-24-21(11-17)22-12-18(30)4-10-25(22)36(24)26-15-39-14-23(27(26)37)35-41(38,34-13-16-1-2-16)20-7-5-19(6-8-20)40-28(31,32)33/h3-12,16,23,26-27,37H,1-2,13-15H2,(H,34,35,38)/t23-,26+,27+,41?/m1/s1.
What are the key properties of (3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol?
(3R,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol has a molecular weight of 628.50 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,4R,5S)-3-[[(cyclopropylmethylamino)-oxo-[4-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol is sourced from PubChem (CID 175824544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).