(3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide

C22H25ClN2O6S — CID 59514752

IUPAC(3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)[C@@H](Oc1noc3ccc(Cl)cc13)[C@H](O)C(C)(C)O2
InChIInChI=1S/C22H25ClN2O6S/c1-5-25(6-2)32(27,28)14-8-10-17-15(12-14)19(20(26)22(3,4)30-17)29-21-16-11-13(23)7-9-18(16)31-24-21/h7-12,19-20,26H,5-6H2,1-4H3/t19-,20+/m1/s1
InChIKeyDFJDVXUKRKVJHP-UXHICEINSA-N
MW480.97 g/mol
LogP4.16
Rot. Bonds6

About (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide

(3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide (PubChem CID 59514752) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound Name(3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
PubChem CID59514752
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name(3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)[C@@H](Oc1noc3ccc(Cl)cc13)[C@H](O)C(C)(C)O2
InChIInChI=1S/C22H25ClN2O6S/c1-5-25(6-2)32(27,28)14-8-10-17-15(12-14)19(20(26)22(3,4)30-17)29-21-16-11-13(23)7-9-18(16)31-24-21/h7-12,19-20,26H,5-6H2,1-4H3/t19-,20+/m1/s1
InChIKeyDFJDVXUKRKVJHP-UXHICEINSA-N
XLogP4.16
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide with MolForge

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Related Compounds

[(3S,4R)-6-(diethylsulfamoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] 4-chloro-2-hydroxybenzenecarboximidate
CID 136636063
(3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 71204860
[3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate
CID 23368480
(3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70835207
4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14739603
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
5-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 55343210
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
6-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55414222
(4S)-6-chloro-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104949008
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 1330481

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?
The IUPAC name of (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide (CID 59514752) is (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide.
What is the SMILES notation for (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?
The canonical SMILES for (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@@H](Oc1noc3ccc(Cl)cc13)[C@H](O)C(C)(C)O2.
What is the InChIKey of (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?
The InChIKey is DFJDVXUKRKVJHP-UXHICEINSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-5-25(6-2)32(27,28)14-8-10-17-15(12-14)19(20(26)22(3,4)30-17)29-21-16-11-13(23)7-9-18(16)31-24-21/h7-12,19-20,26H,5-6H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?
(3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide has a molecular weight of 480.97 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 59514752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).