N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide

C31H39N5O5S — CID 87472420

IUPACN-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
SMILESNCCCC[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)NCC1CCNCC1
InChIInChI=1S/C31H39N5O5S/c32-19-7-6-11-28(31(38)34-22-23-17-20-33-21-18-23)35-30(37)24-13-15-26(16-14-24)42(39,40)36-27-10-4-5-12-29(27)41-25-8-2-1-3-9-25/h1-5,8-10,12-16,23,28,33,36H,6-7,11,17-22,32H2,(H,34,38)(H,35,37)/t28-/m0/s1
InChIKeyKZLSAUGWMZQWAA-NDEPHWFRSA-N
MW593.75 g/mol
LogP3.62
Rot. Bonds14

About N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide

N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide (PubChem CID 87472420) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
PubChem CID87472420
Molecular FormulaC31H39N5O5S
Molecular Weight593.75 g/mol
Exact Mass593.27
IUPAC NameN-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
SMILESNCCCC[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)NCC1CCNCC1
InChIInChI=1S/C31H39N5O5S/c32-19-7-6-11-28(31(38)34-22-23-17-20-33-21-18-23)35-30(37)24-13-15-26(16-14-24)42(39,40)36-27-10-4-5-12-29(27)41-25-8-2-1-3-9-25/h1-5,8-10,12-16,23,28,33,36H,6-7,11,17-22,32H2,(H,34,38)(H,35,37)/t28-/m0/s1
InChIKeyKZLSAUGWMZQWAA-NDEPHWFRSA-N
XLogP3.62
TPSA151.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-hydroxy-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoic acid
CID 68771863
2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]acetic acid
CID 31475850
methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate
CID 68770019
4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide
CID 71238380
2-[[4-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]benzoyl]amino]acetic acid
CID 68577142
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-oxo-5-piperidin-4-ylpentyl)benzamide
CID 142791325
4-[[2-(4-bromo-2-chlorophenoxy)phenyl]sulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide;hydrochloride
CID 24900040
4-[[5-fluoro-2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide
CID 142781703
(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
N-[2-oxo-2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
CID 24900839
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-(2-phenoxyphenyl)benzamide
CID 25412976
2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid
CID 71251632

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide (CID 87472420) is N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide is NCCCC[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)NCC1CCNCC1.
What is the InChIKey of N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide?
The InChIKey is KZLSAUGWMZQWAA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39N5O5S/c32-19-7-6-11-28(31(38)34-22-23-17-20-33-21-18-23)35-30(37)24-13-15-26(16-14-24)42(39,40)36-27-10-4-5-12-29(27)41-25-8-2-1-3-9-25/h1-5,8-10,12-16,23,28,33,36H,6-7,11,17-22,32H2,(H,34,38)(H,35,37)/t28-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide?
N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide has a molecular weight of 593.75 g/mol, XLogP of 3.62, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 87472420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).