N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide

C21H25N3O4S2 — CID 20868804

IUPACN-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
SMILESCOc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(C)C
InChIInChI=1S/C21H25N3O4S2/c1-13(2)20(21(25)22-12-15-7-5-6-8-18(15)28-4)24-30(26,27)16-9-10-17-19(11-16)29-14(3)23-17/h5-11,13,20,24H,12H2,1-4H3,(H,22,25)
InChIKeyXMQJPBUAXXGOPK-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.23
Rot. Bonds8

About N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide

N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide (PubChem CID 20868804) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
PubChem CID20868804
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC NameN-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
SMILESCOc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(C)C
InChIInChI=1S/C21H25N3O4S2/c1-13(2)20(21(25)22-12-15-7-5-6-8-18(15)28-4)24-30(26,27)16-9-10-17-19(11-16)29-14(3)23-17/h5-11,13,20,24H,12H2,1-4H3,(H,22,25)
InChIKeyXMQJPBUAXXGOPK-UHFFFAOYSA-N
XLogP3.23
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 43834722
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868809
2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 122175716
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 31101180
4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide
CID 20864825
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 58839440
N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
CID 20864818
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 40972942

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide (CID 20868804) is N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide is COc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(C)C.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The InChIKey is XMQJPBUAXXGOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-13(2)20(21(25)22-12-15-7-5-6-8-18(15)28-4)24-30(26,27)16-9-10-17-19(11-16)29-14(3)23-17/h5-11,13,20,24H,12H2,1-4H3,(H,22,25).
What are the key properties of N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide has a molecular weight of 447.58 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide is sourced from PubChem (CID 20868804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).