1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine

C10H10BrClN2O3S2 — CID 80578054

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine
SMILESO=C=NC1CCCN(S(=O)(=O)c2cc(Cl)c(Br)s2)C1
InChIInChI=1S/C10H10BrClN2O3S2/c11-10-8(12)4-9(18-10)19(16,17)14-3-1-2-7(5-14)13-6-15/h4,7H,1-3,5H2
InChIKeyISVZEEBGRWOVOA-UHFFFAOYSA-N
MW385.69 g/mol
LogP2.65
Rot. Bonds3

About 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine

1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine (PubChem CID 80578054) has the molecular formula C10H10BrClN2O3S2 and a molecular weight of 385.69 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine
PubChem CID80578054
Molecular FormulaC10H10BrClN2O3S2
Molecular Weight385.69 g/mol
Exact Mass383.90
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine
SMILESO=C=NC1CCCN(S(=O)(=O)c2cc(Cl)c(Br)s2)C1
InChIInChI=1S/C10H10BrClN2O3S2/c11-10-8(12)4-9(18-10)19(16,17)14-3-1-2-7(5-14)13-6-15/h4,7H,1-3,5H2
InChIKeyISVZEEBGRWOVOA-UHFFFAOYSA-N
XLogP2.65
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine 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

1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine
CID 80578008
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine
CID 80578318
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane
CID 80578871
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 80578541
5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166766
[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methanol
CID 80577698
5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 115917735
2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid
CID 80577643
N-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetamide
CID 113402591
4-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,6-trimethylpiperazine
CID 113498483
6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681040
3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80676134

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine (CID 80578054) is 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine is O=C=NC1CCCN(S(=O)(=O)c2cc(Cl)c(Br)s2)C1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine?
The InChIKey is ISVZEEBGRWOVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2O3S2/c11-10-8(12)4-9(18-10)19(16,17)14-3-1-2-7(5-14)13-6-15/h4,7H,1-3,5H2.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine?
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine has a molecular weight of 385.69 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine is sourced from PubChem (CID 80578054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).