N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide

C14H18N2O4S — CID 15434532

IUPACN-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)[C@@H]1c2cc(C#N)ccc2OCC[C@H]1O
InChIInChI=1S/C14H18N2O4S/c1-3-21(18,19)16(2)14-11-8-10(9-15)4-5-13(11)20-7-6-12(14)17/h4-5,8,12,14,17H,3,6-7H2,1-2H3/t12-,14-/m1/s1
InChIKeyMFVYDIMPSQELDX-TZMCWYRMSA-N
MW310.38 g/mol
LogP1.02
Rot. Bonds3

About N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide

N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide (PubChem CID 15434532) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide
PubChem CID15434532
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC NameN-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)[C@@H]1c2cc(C#N)ccc2OCC[C@H]1O
InChIInChI=1S/C14H18N2O4S/c1-3-21(18,19)16(2)14-11-8-10(9-15)4-5-13(11)20-7-6-12(14)17/h4-5,8,12,14,17H,3,6-7H2,1-2H3/t12-,14-/m1/s1
InChIKeyMFVYDIMPSQELDX-TZMCWYRMSA-N
XLogP1.02
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide with MolForge

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Related Compounds

4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 67574974
4-[(4S,5S)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
CID 68925124
(4R,5R)-4-hydroxy-5-(2-oxopyrrolidin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepine-7-carbonitrile
CID 15130939
4-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine-1-carboxylic acid
CID 68925127
N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide
CID 21257146
3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile
CID 104768467
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
(4S)-N-(5-cyano-2-hydroxyphenyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 97246485
3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 84620168
(2R,4R)-4-hydroxy-2-methyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 131085984
(2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 158213516
N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide
CID 23169195

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide?
The IUPAC name of N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide (CID 15434532) is N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide?
The canonical SMILES for N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)[C@@H]1c2cc(C#N)ccc2OCC[C@H]1O.
What is the InChIKey of N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide?
The InChIKey is MFVYDIMPSQELDX-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-21(18,19)16(2)14-11-8-10(9-15)4-5-13(11)20-7-6-12(14)17/h4-5,8,12,14,17H,3,6-7H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide?
N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5R)-7-cyano-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 15434532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).