3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide

C17H21ClN4O6S3 — CID 142614179

IUPAC3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide
SMILESCc1ccc(C#N)c(OC[C@@H](O)CNCCNS(=O)(=O)c2sc(S(N)(=O)=O)cc2Cl)c1
InChIInChI=1S/C17H21ClN4O6S3/c1-11-2-3-12(8-19)15(6-11)28-10-13(23)9-21-4-5-22-31(26,27)17-14(18)7-16(29-17)30(20,24)25/h2-3,6-7,13,21-23H,4-5,9-10H2,1H3,(H2,20,24,25)/t13-/m0/s1
InChIKeyLHSXUBOHPGRTOZ-ZDUSSCGKSA-N
MW509.03 g/mol
LogP0.54
Rot. Bonds11

About 3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide

3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide (PubChem CID 142614179) has the molecular formula C17H21ClN4O6S3 and a molecular weight of 509.03 g/mol. Its IUPAC name is 3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide.

Molecular Properties

Compound Name3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide
PubChem CID142614179
Molecular FormulaC17H21ClN4O6S3
Molecular Weight509.03 g/mol
Exact Mass508.03
IUPAC Name3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide
SMILESCc1ccc(C#N)c(OC[C@@H](O)CNCCNS(=O)(=O)c2sc(S(N)(=O)=O)cc2Cl)c1
InChIInChI=1S/C17H21ClN4O6S3/c1-11-2-3-12(8-19)15(6-11)28-10-13(23)9-21-4-5-22-31(26,27)17-14(18)7-16(29-17)30(20,24)25/h2-3,6-7,13,21-23H,4-5,9-10H2,1H3,(H2,20,24,25)/t13-/m0/s1
InChIKeyLHSXUBOHPGRTOZ-ZDUSSCGKSA-N
XLogP0.54
TPSA171.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 142614193
4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide
CID 142614395
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
CID 13030966
5-N-tert-butyl-3-chloro-2-N-[2-[(5S)-5-[(2-cyano-5-methylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]thiophene-2,5-disulfonamide
CID 142614206
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide
CID 142614125
N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide
CID 88621676
2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
4-methyl-2-(2-methylpropoxy)benzonitrile
CID 62302468
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640849
1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745298

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide?
The IUPAC name of 3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide (CID 142614179) is 3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide.
What is the SMILES notation for 3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide?
The canonical SMILES for 3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide is Cc1ccc(C#N)c(OC[C@@H](O)CNCCNS(=O)(=O)c2sc(S(N)(=O)=O)cc2Cl)c1.
What is the InChIKey of 3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide?
The InChIKey is LHSXUBOHPGRTOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN4O6S3/c1-11-2-3-12(8-19)15(6-11)28-10-13(23)9-21-4-5-22-31(26,27)17-14(18)7-16(29-17)30(20,24)25/h2-3,6-7,13,21-23H,4-5,9-10H2,1H3,(H2,20,24,25)/t13-/m0/s1.
What are the key properties of 3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide?
3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide has a molecular weight of 509.03 g/mol, XLogP of 0.54, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide is sourced from PubChem (CID 142614179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).