N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide

C15H21N3O6S2 — CID 97309005

IUPACN-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)c(OC)c1
InChIInChI=1S/C15H21N3O6S2/c1-4-25(19,20)17-12-5-6-14(13(9-12)23-3)26(21,22)18(2)15(10-16)7-8-24-11-15/h5-6,9,17H,4,7-8,11H2,1-3H3/t15-/m1/s1
InChIKeyFZFDAUKJEPRDNH-OAHLLOKOSA-N
MW403.48 g/mol
LogP0.76
Rot. Bonds7

About N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide

N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 97309005) has the molecular formula C15H21N3O6S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide
PubChem CID97309005
Molecular FormulaC15H21N3O6S2
Molecular Weight403.48 g/mol
Exact Mass403.09
IUPAC NameN-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)c(OC)c1
InChIInChI=1S/C15H21N3O6S2/c1-4-25(19,20)17-12-5-6-14(13(9-12)23-3)26(21,22)18(2)15(10-16)7-8-24-11-15/h5-6,9,17H,4,7-8,11H2,1-3H3/t15-/m1/s1
InChIKeyFZFDAUKJEPRDNH-OAHLLOKOSA-N
XLogP0.76
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-(3-cyanooxolan-3-yl)-N-methylthiophene-2-sulfonamide
CID 75478474
1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide
CID 99842239
4-(aminomethyl)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]oxane-4-carboxamide
CID 120926434
N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide
CID 120583580
N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide
CID 99780415
N-(2-cyclopentylethyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide
CID 75392991
4-(ethylsulfonylamino)-2-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120825303
N-(3-methoxy-4-phenylphenyl)ethanesulfonamide
CID 71225607
4-(ethylsulfonylamino)-2-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120724693
4-(aminomethyl)-2-methoxy-N-(3-methyloxolan-3-yl)benzenesulfonamide
CID 102704728
N-(5-tert-butyl-2-methoxyphenyl)ethanesulfonamide
CID 6470554
3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide (CID 97309005) is N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide is CCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)c(OC)c1.
What is the InChIKey of N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is FZFDAUKJEPRDNH-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21N3O6S2/c1-4-25(19,20)17-12-5-6-14(13(9-12)23-3)26(21,22)18(2)15(10-16)7-8-24-11-15/h5-6,9,17H,4,7-8,11H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide?
N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 403.48 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-cyanooxolan-3-yl]-4-(ethylsulfonylamino)-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 97309005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).