2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide

C20H21N3O3S2 — CID 20944874

IUPAC2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide
SMILESCc1nc2ccc(S(=O)(=O)N(CC(=O)NC3CC3)Cc3ccccc3)cc2s1
InChIInChI=1S/C20H21N3O3S2/c1-14-21-18-10-9-17(11-19(18)27-14)28(25,26)23(12-15-5-3-2-4-6-15)13-20(24)22-16-7-8-16/h2-6,9-11,16H,7-8,12-13H2,1H3,(H,22,24)
InChIKeyICVMXAKDJVLUKF-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.07
Rot. Bonds7

About 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide

2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide (PubChem CID 20944874) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide
PubChem CID20944874
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide
SMILESCc1nc2ccc(S(=O)(=O)N(CC(=O)NC3CC3)Cc3ccccc3)cc2s1
InChIInChI=1S/C20H21N3O3S2/c1-14-21-18-10-9-17(11-19(18)27-14)28(25,26)23(12-15-5-3-2-4-6-15)13-20(24)22-16-7-8-16/h2-6,9-11,16H,7-8,12-13H2,1H3,(H,22,24)
InChIKeyICVMXAKDJVLUKF-UHFFFAOYSA-N
XLogP3.07
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclohexylacetamide
CID 20944864
N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 20944877
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-cyclopropylacetamide
CID 1251344
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(1-methylpiperidin-4-yl)acetamide
CID 99967406
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868809
N-benzyl-N-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6620438
N-cyclohexyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126009784
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(1-methylpiperidin-4-yl)acetamide
CID 99967313
2-[benzenesulfonyl(ethyl)amino]-N-cyclopropylacetamide
CID 2985758
2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 131891662
N-benzyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6624557
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
CID 159970171

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide?
The IUPAC name of 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide (CID 20944874) is 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide is Cc1nc2ccc(S(=O)(=O)N(CC(=O)NC3CC3)Cc3ccccc3)cc2s1.
What is the InChIKey of 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide?
The InChIKey is ICVMXAKDJVLUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-14-21-18-10-9-17(11-19(18)27-14)28(25,26)23(12-15-5-3-2-4-6-15)13-20(24)22-16-7-8-16/h2-6,9-11,16H,7-8,12-13H2,1H3,(H,22,24).
What are the key properties of 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide?
2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide has a molecular weight of 415.54 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide is sourced from PubChem (CID 20944874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).