tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate

C14H21BrN2O4S2 — CID 86329240

IUPACtert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C14H21BrN2O4S2/c1-10-9-16(13(18)21-14(2,3)4)7-8-17(10)23(19,20)12-6-5-11(15)22-12/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyZMLHLHITMAXYAL-JTQLQIEISA-N
MW425.37 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate (PubChem CID 86329240) has the molecular formula C14H21BrN2O4S2 and a molecular weight of 425.37 g/mol. Its IUPAC name is tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
PubChem CID86329240
Molecular FormulaC14H21BrN2O4S2
Molecular Weight425.37 g/mol
Exact Mass424.01
IUPAC Nametert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C14H21BrN2O4S2/c1-10-9-16(13(18)21-14(2,3)4)7-8-17(10)23(19,20)12-6-5-11(15)22-12/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyZMLHLHITMAXYAL-JTQLQIEISA-N
XLogP3.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate 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 3-methyl-4-[5-(1,2-oxazole-3-carbonyl)thiophen-2-yl]sulfonylpiperazine-1-carboxylate
CID 59007144
tert-butyl 3-methyl-4-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carbonyl]thiophen-2-yl]sulfonylpiperazine-1-carboxylate
CID 59007117
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167385
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl N-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]carbamate
CID 71632034
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177214
tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
CID 162489821
tert-butyl (3R)-4-[(2-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177218
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate (CID 86329240) is tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate?
The InChIKey is ZMLHLHITMAXYAL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21BrN2O4S2/c1-10-9-16(13(18)21-14(2,3)4)7-8-17(10)23(19,20)12-6-5-11(15)22-12/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate has a molecular weight of 425.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86329240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).