(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide

C22H28N4O7S2 — CID 91410364

IUPAC(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide
SMILESCCCCCNC(=O)[C@H](Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28N4O7S2/c1-2-3-7-12-23-22(29)18(24-34(30,31)17-8-5-4-6-9-17)13-16-10-11-19(20(27)14-16)26-15-21(28)25-35(26,32)33/h4-6,8-11,14-15,18,24-25,27-28H,2-3,7,12-13H2,1H3,(H,23,29)/t18-/m0/s1
InChIKeyWMJPBMHSXZQFFM-SFHVURJKSA-N
MW524.62 g/mol
LogP1.60
Rot. Bonds11

About (2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide

(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide (PubChem CID 91410364) has the molecular formula C22H28N4O7S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide
PubChem CID91410364
Molecular FormulaC22H28N4O7S2
Molecular Weight524.62 g/mol
Exact Mass524.14
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide
SMILESCCCCCNC(=O)[C@H](Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28N4O7S2/c1-2-3-7-12-23-22(29)18(24-34(30,31)17-8-5-4-6-9-17)13-16-10-11-19(20(27)14-16)26-15-21(28)25-35(26,32)33/h4-6,8-11,14-15,18,24-25,27-28H,2-3,7,12-13H2,1H3,(H,23,29)/t18-/m0/s1
InChIKeyWMJPBMHSXZQFFM-SFHVURJKSA-N
XLogP1.60
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 51.60
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

2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
CID 91063308
(2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
CID 123465206
2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid
CID 91233335
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide
CID 123273839
5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90789763
2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
CID 20967531
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide
CID 91598053
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
CID 91054010
5-[2-hydroxy-4-(methylsulfanylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91183795
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 21132852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide (CID 91410364) is (2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide is CCCCCNC(=O)[C@H](Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide?
The InChIKey is WMJPBMHSXZQFFM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O7S2/c1-2-3-7-12-23-22(29)18(24-34(30,31)17-8-5-4-6-9-17)13-16-10-11-19(20(27)14-16)26-15-21(28)25-35(26,32)33/h4-6,8-11,14-15,18,24-25,27-28H,2-3,7,12-13H2,1H3,(H,23,29)/t18-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide?
(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide has a molecular weight of 524.62 g/mol, XLogP of 1.60, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide is sourced from PubChem (CID 91410364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).