N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide

C28H28ClN3O6S — CID 78318901

IUPACN-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CC=C(c2ccc(-c3cc4c(C#N)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C28H28ClN3O6S/c1-39(34,35)32-18-8-6-16(7-9-18)15-2-4-17(5-3-15)19-10-20-21(12-30)28(31-23(20)11-22(19)29)38-25-14-37-26-24(33)13-36-27(25)26/h2-6,10-11,18,24-27,31-33H,7-9,13-14H2,1H3/t18?,24-,25-,26-,27-/m1/s1
InChIKeyZVSQZBORXWXYQJ-BICOHXESSA-N
MW570.07 g/mol
LogP3.75
Rot. Bonds6

About N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide

N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide (PubChem CID 78318901) has the molecular formula C28H28ClN3O6S and a molecular weight of 570.07 g/mol. Its IUPAC name is N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide
PubChem CID78318901
Molecular FormulaC28H28ClN3O6S
Molecular Weight570.07 g/mol
Exact Mass569.14
IUPAC NameN-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CC=C(c2ccc(-c3cc4c(C#N)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C28H28ClN3O6S/c1-39(34,35)32-18-8-6-16(7-9-18)15-2-4-17(5-3-15)19-10-20-21(12-30)28(31-23(20)11-22(19)29)38-25-14-37-26-24(33)13-36-27(25)26/h2-6,10-11,18,24-27,31-33H,7-9,13-14H2,1H3/t18?,24-,25-,26-,27-/m1/s1
InChIKeyZVSQZBORXWXYQJ-BICOHXESSA-N
XLogP3.75
TPSA133.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.07
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide?
The IUPAC name of N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide (CID 78318901) is N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide is CS(=O)(=O)NC1CC=C(c2ccc(-c3cc4c(C#N)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide?
The InChIKey is ZVSQZBORXWXYQJ-BICOHXESSA-N. The full InChI is InChI=1S/C28H28ClN3O6S/c1-39(34,35)32-18-8-6-16(7-9-18)15-2-4-17(5-3-15)19-10-20-21(12-30)28(31-23(20)11-22(19)29)38-25-14-37-26-24(33)13-36-27(25)26/h2-6,10-11,18,24-27,31-33H,7-9,13-14H2,1H3/t18?,24-,25-,26-,27-/m1/s1.
What are the key properties of N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide?
N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide has a molecular weight of 570.07 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3-cyano-1H-indol-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide is sourced from PubChem (CID 78318901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).