4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide

C22H27N3O3S2 — CID 20864825

IUPAC4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide
SMILESCc1ccc(CNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C22H27N3O3S2/c1-14(2)11-20(22(26)23-13-17-7-5-15(3)6-8-17)25-30(27,28)18-9-10-19-21(12-18)29-16(4)24-19/h5-10,12,14,20,25H,11,13H2,1-4H3,(H,23,26)
InChIKeyDCEDQQFNUSSDKL-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.92
Rot. Bonds8

About 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide

4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide (PubChem CID 20864825) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide
PubChem CID20864825
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide
SMILESCc1ccc(CNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C22H27N3O3S2/c1-14(2)11-20(22(26)23-13-17-7-5-15(3)6-8-17)25-30(27,28)18-9-10-19-21(12-18)29-16(4)24-19/h5-10,12,14,20,25H,11,13H2,1-4H3,(H,23,26)
InChIKeyDCEDQQFNUSSDKL-UHFFFAOYSA-N
XLogP3.92
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide
CID 20864840
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 92666438
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
N-(2,4-difluorophenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
CID 20864821
N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
CID 122175631
N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
CID 20864818
N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 92665570
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643187
N-benzyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6624557
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pentanamide
CID 55748591
N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868804

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide?
The IUPAC name of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide (CID 20864825) is 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide.
What is the SMILES notation for 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide?
The canonical SMILES for 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide is Cc1ccc(CNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)cc1.
What is the InChIKey of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide?
The InChIKey is DCEDQQFNUSSDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-14(2)11-20(22(26)23-13-17-7-5-15(3)6-8-17)25-30(27,28)18-9-10-19-21(12-18)29-16(4)24-19/h5-10,12,14,20,25H,11,13H2,1-4H3,(H,23,26).
What are the key properties of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide?
4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide has a molecular weight of 445.61 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide is sourced from PubChem (CID 20864825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).