ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate

C13H22N2O4S — CID 82881335

IUPACethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)CCC(C)C)c[nH]c1C
InChIInChI=1S/C13H22N2O4S/c1-5-19-13(16)12-10(4)14-8-11(12)15-20(17,18)7-6-9(2)3/h8-9,14-15H,5-7H2,1-4H3
InChIKeySFXUMUKVVQSUSY-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.29
Rot. Bonds7

About ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate

ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate (PubChem CID 82881335) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate
PubChem CID82881335
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Nameethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)CCC(C)C)c[nH]c1C
InChIInChI=1S/C13H22N2O4S/c1-5-19-13(16)12-10(4)14-8-11(12)15-20(17,18)7-6-9(2)3/h8-9,14-15H,5-7H2,1-4H3
InChIKeySFXUMUKVVQSUSY-UHFFFAOYSA-N
XLogP2.29
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877204
ethyl 4-(dimethylsulfamoylamino)-2-methyl-1H-pyrrole-3-carboxylate
CID 82880935
ethyl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82881459
4-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880853
ethyl 2-(3-methylbutylsulfonylamino)propanoate
CID 55259465
ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877565
ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate
CID 114028551
ethyl 2-methyl-4-[(5-methylthiophene-2-carbonyl)amino]-1H-pyrrole-3-carboxylate
CID 82880897
ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate
CID 104669954
ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82876245
N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide
CID 106831925
2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63821952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate (CID 82881335) is ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)CCC(C)C)c[nH]c1C.
What is the InChIKey of ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate?
The InChIKey is SFXUMUKVVQSUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-5-19-13(16)12-10(4)14-8-11(12)15-20(17,18)7-6-9(2)3/h8-9,14-15H,5-7H2,1-4H3.
What are the key properties of ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate?
ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(3-methylbutylsulfonylamino)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 82881335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).