1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine

C9H8BrClN2O3S2 — CID 80578008

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine
SMILESO=C=NC1CCCN1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C9H8BrClN2O3S2/c10-9-6(11)4-8(17-9)18(15,16)13-3-1-2-7(13)12-5-14/h4,7H,1-3H2
InChIKeyWMMHXJCTZRIQEJ-UHFFFAOYSA-N
MW371.67 g/mol
LogP2.61
Rot. Bonds3

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

1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine (PubChem CID 80578008) has the molecular formula C9H8BrClN2O3S2 and a molecular weight of 371.67 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine
PubChem CID80578008
Molecular FormulaC9H8BrClN2O3S2
Molecular Weight371.67 g/mol
Exact Mass369.88
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine
SMILESO=C=NC1CCCN1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C9H8BrClN2O3S2/c10-9-6(11)4-8(17-9)18(15,16)13-3-1-2-7(13)12-5-14/h4,7H,1-3H2
InChIKeyWMMHXJCTZRIQEJ-UHFFFAOYSA-N
XLogP2.61
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.67
LogP ≤ 52.61
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'}

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine
CID 80578054
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 80578541
1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 80578410
5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
CID 103414770
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 80577652
1-(2-chloro-5-fluorophenyl)sulfonyl-2-isocyanatopyrrolidine
CID 105400275
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane
CID 80578871
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine
CID 80578318
[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methanol
CID 80577698
4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile
CID 80696368
1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazine-2-carboxamide
CID 80578005

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine (CID 80578008) is 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine is O=C=NC1CCCN1S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine?
The InChIKey is WMMHXJCTZRIQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2O3S2/c10-9-6(11)4-8(17-9)18(15,16)13-3-1-2-7(13)12-5-14/h4,7H,1-3H2.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine?
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-isocyanatopyrrolidine has a molecular weight of 371.67 g/mol, XLogP of 2.61, 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-2-isocyanatopyrrolidine is sourced from PubChem (CID 80578008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).