[(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate

C30H27ClF2N2O5S — CID 137373516

IUPAC[(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
SMILESO=C(OC[C@@]1(O)c2cc(Cl)ccc2NCCC1(F)F)C(Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C30H27ClF2N2O5S/c31-22-13-14-25-24(18-22)29(37,30(32,33)15-16-34-25)19-40-28(36)26(17-20-7-2-1-3-8-20)35-41(38,39)27-12-6-10-21-9-4-5-11-23(21)27/h1-14,18,26,34-35,37H,15-17,19H2/t26?,29-/m1/s1
InChIKeyTYGZGTYLFBJDDI-BNGNXUGRSA-N
MW601.07 g/mol
LogP5.26
Rot. Bonds8

About [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate

[(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate (PubChem CID 137373516) has the molecular formula C30H27ClF2N2O5S and a molecular weight of 601.07 g/mol. Its IUPAC name is [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
PubChem CID137373516
Molecular FormulaC30H27ClF2N2O5S
Molecular Weight601.07 g/mol
Exact Mass600.13
IUPAC Name[(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
SMILESO=C(OC[C@@]1(O)c2cc(Cl)ccc2NCCC1(F)F)C(Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C30H27ClF2N2O5S/c31-22-13-14-25-24(18-22)29(37,30(32,33)15-16-34-25)19-40-28(36)26(17-20-7-2-1-3-8-20)35-41(38,39)27-12-6-10-21-9-4-5-11-23(21)27/h1-14,18,26,34-35,37H,15-17,19H2/t26?,29-/m1/s1
InChIKeyTYGZGTYLFBJDDI-BNGNXUGRSA-N
XLogP5.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.07
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate with MolForge

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Related Compounds

(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid
CID 137373463
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
CID 3876135
2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
CID 101179363
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
(2-amino-2-oxoethyl) (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2540770
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 51549713
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542324
N-(5-chloro-2-hydroxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 56581236

Frequently Asked Questions

What is the IUPAC name of [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate?
The IUPAC name of [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate (CID 137373516) is [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate.
What is the SMILES notation for [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate?
The canonical SMILES for [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate is O=C(OC[C@@]1(O)c2cc(Cl)ccc2NCCC1(F)F)C(Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate?
The InChIKey is TYGZGTYLFBJDDI-BNGNXUGRSA-N. The full InChI is InChI=1S/C30H27ClF2N2O5S/c31-22-13-14-25-24(18-22)29(37,30(32,33)15-16-34-25)19-40-28(36)26(17-20-7-2-1-3-8-20)35-41(38,39)27-12-6-10-21-9-4-5-11-23(21)27/h1-14,18,26,34-35,37H,15-17,19H2/t26?,29-/m1/s1.
What are the key properties of [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate?
[(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate has a molecular weight of 601.07 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate is sourced from PubChem (CID 137373516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).