2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide

C25H33N3O4S3 — CID 18551635

IUPAC2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide
SMILESCCCCCCCSc1nc2ccc(S(=O)(=O)NC(CCCc3ccccc3)C(=O)NO)cc2s1
InChIInChI=1S/C25H33N3O4S3/c1-2-3-4-5-9-17-33-25-26-21-16-15-20(18-23(21)34-25)35(31,32)28-22(24(29)27-30)14-10-13-19-11-7-6-8-12-19/h6-8,11-12,15-16,18,22,28,30H,2-5,9-10,13-14,17H2,1H3,(H,27,29)
InChIKeyBQVJSSNPTQJSMN-UHFFFAOYSA-N
MW535.76 g/mol
LogP5.53
Rot. Bonds15

About 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide

2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide (PubChem CID 18551635) has the molecular formula C25H33N3O4S3 and a molecular weight of 535.76 g/mol. Its IUPAC name is 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide.

Molecular Properties

Compound Name2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide
PubChem CID18551635
Molecular FormulaC25H33N3O4S3
Molecular Weight535.76 g/mol
Exact Mass535.16
IUPAC Name2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide
SMILESCCCCCCCSc1nc2ccc(S(=O)(=O)NC(CCCc3ccccc3)C(=O)NO)cc2s1
InChIInChI=1S/C25H33N3O4S3/c1-2-3-4-5-9-17-33-25-26-21-16-15-20(18-23(21)34-25)35(31,32)28-22(24(29)27-30)14-10-13-19-11-7-6-8-12-19/h6-8,11-12,15-16,18,22,28,30H,2-5,9-10,13-14,17H2,1H3,(H,27,29)
InChIKeyBQVJSSNPTQJSMN-UHFFFAOYSA-N
XLogP5.53
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide
CID 87887951
N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 141031818
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
CID 20577791
2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide
CID 18551658
methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate
CID 90746157
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
(2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide
CID 70023771
(2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 10199496
(2R)-2-[(3-chlorophenyl)sulfonylamino]-N-hydroxyhexanamide
CID 131856473
N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide
CID 18425188
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10276953
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10298650

Frequently Asked Questions

What is the IUPAC name of 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide?
The IUPAC name of 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide (CID 18551635) is 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide.
What is the SMILES notation for 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide?
The canonical SMILES for 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide is CCCCCCCSc1nc2ccc(S(=O)(=O)NC(CCCc3ccccc3)C(=O)NO)cc2s1.
What is the InChIKey of 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide?
The InChIKey is BQVJSSNPTQJSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S3/c1-2-3-4-5-9-17-33-25-26-21-16-15-20(18-23(21)34-25)35(31,32)28-22(24(29)27-30)14-10-13-19-11-7-6-8-12-19/h6-8,11-12,15-16,18,22,28,30H,2-5,9-10,13-14,17H2,1H3,(H,27,29).
What are the key properties of 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide?
2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide has a molecular weight of 535.76 g/mol, XLogP of 5.53, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide is sourced from PubChem (CID 18551635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).