tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate

C14H20Cl2N2O4S2 — CID 97007657

IUPACtert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)sc2Cl)C1
InChIInChI=1S/C14H20Cl2N2O4S2/c1-14(2,3)22-13(19)17-9-5-4-6-18(8-9)24(20,21)10-7-11(15)23-12(10)16/h7,9H,4-6,8H2,1-3H3,(H,17,19)/t9-/m1/s1
InChIKeyNMGQWBFVKSGTME-SECBINFHSA-N
MW415.36 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate (PubChem CID 97007657) has the molecular formula C14H20Cl2N2O4S2 and a molecular weight of 415.36 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate
PubChem CID97007657
Molecular FormulaC14H20Cl2N2O4S2
Molecular Weight415.36 g/mol
Exact Mass414.02
IUPAC Nametert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)sc2Cl)C1
InChIInChI=1S/C14H20Cl2N2O4S2/c1-14(2,3)22-13(19)17-9-5-4-6-18(8-9)24(20,21)10-7-11(15)23-12(10)16/h7,9H,4-6,8H2,1-3H3,(H,17,19)/t9-/m1/s1
InChIKeyNMGQWBFVKSGTME-SECBINFHSA-N
XLogP3.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(1-chlorosulfonylpiperidin-3-yl)carbamate
CID 175525054
tert-butyl N-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]carbamate
CID 71632034
tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632046
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
CID 123962338
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
1-(5-bromo-2-chlorothiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
CID 120715299
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
tert-butyl N-[1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71634480
tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 166174761
tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 97176433
tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 90892616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate (CID 97007657) is tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)sc2Cl)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate?
The InChIKey is NMGQWBFVKSGTME-SECBINFHSA-N. The full InChI is InChI=1S/C14H20Cl2N2O4S2/c1-14(2,3)22-13(19)17-9-5-4-6-18(8-9)24(20,21)10-7-11(15)23-12(10)16/h7,9H,4-6,8H2,1-3H3,(H,17,19)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate has a molecular weight of 415.36 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate is sourced from PubChem (CID 97007657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).