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

C21H24ClN3O3S2 — CID 122175631

IUPACN-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
SMILESCc1nc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3cccc(Cl)c3C)cc2s1
InChIInChI=1S/C21H24ClN3O3S2/c1-12(2)10-19(21(26)24-17-7-5-6-16(22)13(17)3)25-30(27,28)15-8-9-18-20(11-15)29-14(4)23-18/h5-9,11-12,19,25H,10H2,1-4H3,(H,24,26)
InChIKeyFGAWANKETLFLGC-UHFFFAOYSA-N
MW466.03 g/mol
LogP4.90
Rot. Bonds7

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

N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide (PubChem CID 122175631) has the molecular formula C21H24ClN3O3S2 and a molecular weight of 466.03 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
PubChem CID122175631
Molecular FormulaC21H24ClN3O3S2
Molecular Weight466.03 g/mol
Exact Mass465.09
IUPAC NameN-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
SMILESCc1nc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3cccc(Cl)c3C)cc2s1
InChIInChI=1S/C21H24ClN3O3S2/c1-12(2)10-19(21(26)24-17-7-5-6-16(22)13(17)3)25-30(27,28)15-8-9-18-20(11-15)29-14(4)23-18/h5-9,11-12,19,25H,10H2,1-4H3,(H,24,26)
InChIKeyFGAWANKETLFLGC-UHFFFAOYSA-N
XLogP4.90
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
CID 20864818
N-(2,4-difluorophenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
CID 20864821
4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide
CID 20864825
4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide
CID 20864840
(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 9319554
N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 92665570
N,2-dimethyl-3-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzamide
CID 55677311
N-(2-methoxy-5-methylphenyl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868815
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(1-phenylethyl)butanamide
CID 20868797
(2S)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]butanamide
CID 92666446
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dimethylphenyl)-4-methylpentanamide
CID 15996337
(2S)-N-(3-chloro-2-methylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 2224879

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide (CID 122175631) is N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide is Cc1nc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3cccc(Cl)c3C)cc2s1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide?
The InChIKey is FGAWANKETLFLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S2/c1-12(2)10-19(21(26)24-17-7-5-6-16(22)13(17)3)25-30(27,28)15-8-9-18-20(11-15)29-14(4)23-18/h5-9,11-12,19,25H,10H2,1-4H3,(H,24,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide?
N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide has a molecular weight of 466.03 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide is sourced from PubChem (CID 122175631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).