ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate

C13H18ClNO4S — CID 114551818

IUPACethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate
SMILESCCOC(=O)NC(C)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-3-19-13(16)15-10(2)4-5-11-6-8-12(9-7-11)20(14,17)18/h6-10H,3-5H2,1-2H3,(H,15,16)
InChIKeyIEHYKLMZYOHNBN-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.68
Rot. Bonds6

About ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate

ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate (PubChem CID 114551818) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate
PubChem CID114551818
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Nameethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate
SMILESCCOC(=O)NC(C)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-3-19-13(16)15-10(2)4-5-11-6-8-12(9-7-11)20(14,17)18/h6-10H,3-5H2,1-2H3,(H,15,16)
InChIKeyIEHYKLMZYOHNBN-UHFFFAOYSA-N
XLogP2.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate
CID 167724205
4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride
CID 43133869
4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride
CID 65371650
pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 102988359
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
ethyl N-[4-(furan-2-yl)butan-2-yl]carbamate
CID 60651451
ethyl 2-[4-(4-methoxyphenyl)butan-2-ylamino]-2-oxoacetate
CID 54351907
butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 65396929
4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 11812029
ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 5054603

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate (CID 114551818) is ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate is CCOC(=O)NC(C)CCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate?
The InChIKey is IEHYKLMZYOHNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-3-19-13(16)15-10(2)4-5-11-6-8-12(9-7-11)20(14,17)18/h6-10H,3-5H2,1-2H3,(H,15,16).
What are the key properties of ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate?
ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate has a molecular weight of 319.81 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 114551818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).