tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate

C18H23BrN2O4S2 — CID 176668194

IUPACtert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2csc3c(Br)cccc23)CC1
InChIInChI=1S/C18H23BrN2O4S2/c1-18(2,3)25-17(22)20-12-7-9-21(10-8-12)27(23,24)15-11-26-16-13(15)5-4-6-14(16)19/h4-6,11-12H,7-10H2,1-3H3,(H,20,22)
InChIKeyGZWFALRCJZAPCK-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate (PubChem CID 176668194) has the molecular formula C18H23BrN2O4S2 and a molecular weight of 475.43 g/mol. Its IUPAC name is tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate
PubChem CID176668194
Molecular FormulaC18H23BrN2O4S2
Molecular Weight475.43 g/mol
Exact Mass474.03
IUPAC Nametert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2csc3c(Br)cccc23)CC1
InChIInChI=1S/C18H23BrN2O4S2/c1-18(2,3)25-17(22)20-12-7-9-21(10-8-12)27(23,24)15-11-26-16-13(15)5-4-6-14(16)19/h4-6,11-12H,7-10H2,1-3H3,(H,20,22)
InChIKeyGZWFALRCJZAPCK-UHFFFAOYSA-N
XLogP4.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate
CID 176668297
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
tert-butyl N-[1-[3-bromo-4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 177048691
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852
tert-butyl N-[1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]carbamate
CID 177057152
tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate
CID 176668367
tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 86627809

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate (CID 176668194) is tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2csc3c(Br)cccc23)CC1.
What is the InChIKey of tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate?
The InChIKey is GZWFALRCJZAPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4S2/c1-18(2,3)25-17(22)20-12-7-9-21(10-8-12)27(23,24)15-11-26-16-13(15)5-4-6-14(16)19/h4-6,11-12H,7-10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate has a molecular weight of 475.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 176668194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).