2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide

C12H17N3O2S3 — CID 106031780

IUPAC2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide
SMILESCc1sc(CNC(C)C)cc1S(=O)(=O)Nc1nccs1
InChIInChI=1S/C12H17N3O2S3/c1-8(2)14-7-10-6-11(9(3)19-10)20(16,17)15-12-13-4-5-18-12/h4-6,8,14H,7H2,1-3H3,(H,13,15)
InChIKeyPLBUFKSILAOFMV-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.81
Rot. Bonds6

About 2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide

2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide (PubChem CID 106031780) has the molecular formula C12H17N3O2S3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide
PubChem CID106031780
Molecular FormulaC12H17N3O2S3
Molecular Weight331.49 g/mol
Exact Mass331.05
IUPAC Name2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide
SMILESCc1sc(CNC(C)C)cc1S(=O)(=O)Nc1nccs1
InChIInChI=1S/C12H17N3O2S3/c1-8(2)14-7-10-6-11(9(3)19-10)20(16,17)15-12-13-4-5-18-12/h4-6,8,14H,7H2,1-3H3,(H,13,15)
InChIKeyPLBUFKSILAOFMV-UHFFFAOYSA-N
XLogP2.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)furan-3-sulfonamide
CID 106031935
5-bromo-2-methyl-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide
CID 71972231
4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-2-sulfonamide
CID 106031631
2-methyl-N-(3-methylpentan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106053785
2-methyl-5-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 106077528
3-chloro-4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031898
4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031796
5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)pyridine-2-sulfonamide
CID 106031744
2-methyl-N-piperidin-1-yl-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106075307
N-(1-methoxy-2-methylpropan-2-yl)-2-methyl-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106080646
4-[2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031784
5-(ethylaminomethyl)-2-methyl-N-(1,3-thiazol-2-yl)furan-3-sulfonamide
CID 106031731

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide?
The IUPAC name of 2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide (CID 106031780) is 2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide?
The canonical SMILES for 2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide is Cc1sc(CNC(C)C)cc1S(=O)(=O)Nc1nccs1.
What is the InChIKey of 2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide?
The InChIKey is PLBUFKSILAOFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S3/c1-8(2)14-7-10-6-11(9(3)19-10)20(16,17)15-12-13-4-5-18-12/h4-6,8,14H,7H2,1-3H3,(H,13,15).
What are the key properties of 2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide?
2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide has a molecular weight of 331.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 106031780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).