[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate

C16H22ClNO6S — CID 53241185

IUPAC[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)N(OC(=O)C(C)(C)C)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO6S/c1-15(2,3)13(19)24-18(14(20)23-16(4,5)6)25(21,22)12-10-8-7-9-11(12)17/h7-10H,1-6H3
InChIKeyISIVBSWCUMHYPV-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.77
Rot. Bonds2

About [(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate

[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate (PubChem CID 53241185) has the molecular formula C16H22ClNO6S and a molecular weight of 391.87 g/mol. Its IUPAC name is [(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate
PubChem CID53241185
Molecular FormulaC16H22ClNO6S
Molecular Weight391.87 g/mol
Exact Mass391.09
IUPAC Name[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)N(OC(=O)C(C)(C)C)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO6S/c1-15(2,3)13(19)24-18(14(20)23-16(4,5)6)25(21,22)12-10-8-7-9-11(12)17/h7-10H,1-6H3
InChIKeyISIVBSWCUMHYPV-UHFFFAOYSA-N
XLogP3.77
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-methylpropanoate
CID 53241187
[(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2,2-dimethylpropanoate
CID 53241380
[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate
CID 53241382
[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate
CID 87312161
tert-butyl N-[(2-chlorophenyl)sulfonylamino]carbamate
CID 8500976
[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate
CID 87312260
2-chloro-N-(difluoromethyl)-N-methylbenzenesulfonamide
CID 21284138
2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387781
tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 24828966
tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605
2-[(2-chlorophenyl)sulfonyl-methylamino]-N,N-diethylacetamide
CID 78793216
[(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate
CID 53241381

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate?
The IUPAC name of [(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate (CID 53241185) is [(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate is CC(C)(C)OC(=O)N(OC(=O)C(C)(C)C)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate?
The InChIKey is ISIVBSWCUMHYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO6S/c1-15(2,3)13(19)24-18(14(20)23-16(4,5)6)25(21,22)12-10-8-7-9-11(12)17/h7-10H,1-6H3.
What are the key properties of [(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate?
[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate has a molecular weight of 391.87 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 53241185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).