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

C23H29N3O3S2 — CID 20864840

IUPAC4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide
SMILESCc1ccc(CCNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C23H29N3O3S2/c1-15(2)13-21(23(27)24-12-11-18-7-5-16(3)6-8-18)26-31(28,29)19-9-10-20-22(14-19)30-17(4)25-20/h5-10,14-15,21,26H,11-13H2,1-4H3,(H,24,27)
InChIKeyDPYWXLCIIZANLV-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.97
Rot. Bonds9

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

4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide (PubChem CID 20864840) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide
PubChem CID20864840
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide
SMILESCc1ccc(CCNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C23H29N3O3S2/c1-15(2)13-21(23(27)24-12-11-18-7-5-16(3)6-8-18)26-31(28,29)19-9-10-20-22(14-19)30-17(4)25-20/h5-10,14-15,21,26H,11-13H2,1-4H3,(H,24,27)
InChIKeyDPYWXLCIIZANLV-UHFFFAOYSA-N
XLogP3.97
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.97
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-[(4-methylphenyl)methyl]pentanamide
CID 20864825
N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 43002336
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
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 92665570
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 92666438
N-(2-methoxy-5-methylphenyl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868815
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-phenylpropyl)pentanamide
CID 43010794
2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 23603157

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide?
The IUPAC name of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide (CID 20864840) is 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide.
What is the SMILES notation for 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide?
The canonical SMILES for 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide is Cc1ccc(CCNC(=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-[2-(4-methylphenyl)ethyl]pentanamide?
The InChIKey is DPYWXLCIIZANLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-15(2)13-21(23(27)24-12-11-18-7-5-16(3)6-8-18)26-31(28,29)19-9-10-20-22(14-19)30-17(4)25-20/h5-10,14-15,21,26H,11-13H2,1-4H3,(H,24,27).
What are the key properties of 4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide?
4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide has a molecular weight of 459.64 g/mol, XLogP of 3.97, 9 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-[2-(4-methylphenyl)ethyl]pentanamide is sourced from PubChem (CID 20864840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).