benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate

C14H20ClNO4S — CID 101008171

IUPACbenzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate
SMILESCCC(C)N(CCS(=O)(=O)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C14H20ClNO4S/c1-3-12(2)16(9-10-21(15,18)19)14(17)20-11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyYZKOOJTWIWRCJN-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.99
Rot. Bonds7

About benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate

benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate (PubChem CID 101008171) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate
PubChem CID101008171
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Namebenzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate
SMILESCCC(C)N(CCS(=O)(=O)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C14H20ClNO4S/c1-3-12(2)16(9-10-21(15,18)19)14(17)20-11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyYZKOOJTWIWRCJN-UHFFFAOYSA-N
XLogP2.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
CID 84715697
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
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CID 165482941
benzyl N-amino-N-(2-methylsulfonylethyl)carbamate
CID 10492407
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl 3,4-dimethylhexanoate
CID 123356915
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
2-hydroxyethyl N-benzyl-N-butan-2-ylcarbamate
CID 79345421
benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate
CID 10869586
methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
CID 69154974
benzyl N-butan-2-yl-N-piperidin-4-ylcarbamate
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benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate?
The IUPAC name of benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate (CID 101008171) is benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate.
What is the SMILES notation for benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate?
The canonical SMILES for benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate is CCC(C)N(CCS(=O)(=O)Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate?
The InChIKey is YZKOOJTWIWRCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-3-12(2)16(9-10-21(15,18)19)14(17)20-11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate?
benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate has a molecular weight of 333.84 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate is sourced from PubChem (CID 101008171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).