benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate

C14H18ClNO4S — CID 50988934

IUPACbenzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CS(=O)(=O)Cl)CC1
InChIInChI=1S/C14H18ClNO4S/c15-21(18,19)11-13-6-8-16(9-7-13)14(17)20-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyJOQRDARBUIIJCV-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.60
Rot. Bonds4

About benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate

benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate (PubChem CID 50988934) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate
PubChem CID50988934
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Namebenzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CS(=O)(=O)Cl)CC1
InChIInChI=1S/C14H18ClNO4S/c15-21(18,19)11-13-6-8-16(9-7-13)14(17)20-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyJOQRDARBUIIJCV-UHFFFAOYSA-N
XLogP2.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate (CID 50988934) is benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CS(=O)(=O)Cl)CC1.
What is the InChIKey of benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate?
The InChIKey is JOQRDARBUIIJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c15-21(18,19)11-13-6-8-16(9-7-13)14(17)20-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2.
What are the key properties of benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate?
benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 50988934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).