2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide

C27H29BrN4O6S2 — CID 91063308

IUPAC2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
SMILESO=C(NCCCCc1ccccc1)C(Cc1ccc(N2C=C(O)NS2(=O)=O)c(Br)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29BrN4O6S2/c28-23-17-21(14-15-25(23)32-19-26(33)31-40(32,37)38)18-24(30-39(35,36)22-12-5-2-6-13-22)27(34)29-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,19,24,30-31,33H,7-8,11,16,18H2,(H,29,34)
InChIKeyGAZDKYCOFRWPOD-UHFFFAOYSA-N
MW649.59 g/mol
LogP3.49
Rot. Bonds12

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

2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide (PubChem CID 91063308) has the molecular formula C27H29BrN4O6S2 and a molecular weight of 649.59 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
PubChem CID91063308
Molecular FormulaC27H29BrN4O6S2
Molecular Weight649.59 g/mol
Exact Mass648.07
IUPAC Name2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
SMILESO=C(NCCCCc1ccccc1)C(Cc1ccc(N2C=C(O)NS2(=O)=O)c(Br)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29BrN4O6S2/c28-23-17-21(14-15-25(23)32-19-26(33)31-40(32,37)38)18-24(30-39(35,36)22-12-5-2-6-13-22)27(34)29-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,19,24,30-31,33H,7-8,11,16,18H2,(H,29,34)
InChIKeyGAZDKYCOFRWPOD-UHFFFAOYSA-N
XLogP3.49
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.59
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide
CID 91410364
2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid
CID 91233335
2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 21132852
5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid
CID 10119675
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
[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
CID 68764448
2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
CID 20967531
2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid
CID 87707667
2-(benzenesulfonamido)-N-[3-(N-methylanilino)propyl]-3-phenylpropanamide
CID 173172130
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide
CID 173149220

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide?
The IUPAC name of 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) is 2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide?
The canonical SMILES for 2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide is O=C(NCCCCc1ccccc1)C(Cc1ccc(N2C=C(O)NS2(=O)=O)c(Br)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide?
The InChIKey is GAZDKYCOFRWPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O6S2/c28-23-17-21(14-15-25(23)32-19-26(33)31-40(32,37)38)18-24(30-39(35,36)22-12-5-2-6-13-22)27(34)29-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,19,24,30-31,33H,7-8,11,16,18H2,(H,29,34).
What are the key properties of 2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide?
2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide has a molecular weight of 649.59 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide is sourced from PubChem (CID 91063308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).