methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate

C9H13ClN2O4S2 — CID 43455982

IUPACmethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cnc(Cl)s1)C(C)C
InChIInChI=1S/C9H13ClN2O4S2/c1-5(2)7(8(13)16-3)12-18(14,15)6-4-11-9(10)17-6/h4-5,7,12H,1-3H3
InChIKeyXGFUSRXCOWFCPB-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.27
Rot. Bonds5

About methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate

methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate (PubChem CID 43455982) has the molecular formula C9H13ClN2O4S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate
PubChem CID43455982
Molecular FormulaC9H13ClN2O4S2
Molecular Weight312.80 g/mol
Exact Mass312.00
IUPAC Namemethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cnc(Cl)s1)C(C)C
InChIInChI=1S/C9H13ClN2O4S2/c1-5(2)7(8(13)16-3)12-18(14,15)6-4-11-9(10)17-6/h4-5,7,12H,1-3H3
InChIKeyXGFUSRXCOWFCPB-UHFFFAOYSA-N
XLogP1.27
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-N-propan-2-ylpropanamide
CID 113406898
2-chloro-N-(2-methylpentan-3-yl)-1,3-thiazole-5-sulfonamide
CID 61472310
2-chloro-N-(4-methoxybutan-2-yl)-1,3-thiazole-5-sulfonamide
CID 64603615
methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate
CID 79988235
methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate
CID 3863990
2-chloro-N-(2-methoxypropyl)-1,3-thiazole-5-sulfonamide
CID 102697806
methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate
CID 114172524
2-chloro-N-[1-(2-methoxy-5-methylphenyl)ethyl]-1,3-thiazole-5-sulfonamide
CID 61051605
2-chloro-N-methyl-1,3-thiazole-5-sulfonamide
CID 43455781
2-chloro-N-(1-cyclohexylethyl)-1,3-thiazole-5-sulfonamide
CID 55069221
N-[1-(4-bromophenyl)ethyl]-2-chloro-1,3-thiazole-5-sulfonamide
CID 61053705
2-chloro-N-(2-propan-2-yloxyethyl)-1,3-thiazole-5-sulfonamide
CID 104760009

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate (CID 43455982) is methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1cnc(Cl)s1)C(C)C.
What is the InChIKey of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate?
The InChIKey is XGFUSRXCOWFCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S2/c1-5(2)7(8(13)16-3)12-18(14,15)6-4-11-9(10)17-6/h4-5,7,12H,1-3H3.
What are the key properties of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate has a molecular weight of 312.80 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 43455982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).