1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane

C14H21BrClNO2S2 — CID 80578871

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane
SMILESCC(C)(C)C1CCCN(S(=O)(=O)c2cc(Cl)c(Br)s2)CC1
InChIInChI=1S/C14H21BrClNO2S2/c1-14(2,3)10-5-4-7-17(8-6-10)21(18,19)12-9-11(16)13(15)20-12/h9-10H,4-8H2,1-3H3
InChIKeyKAHSCOVMPWMZMJ-UHFFFAOYSA-N
MW414.82 g/mol
LogP5.00
Rot. Bonds2

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

1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane (PubChem CID 80578871) has the molecular formula C14H21BrClNO2S2 and a molecular weight of 414.82 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane
PubChem CID80578871
Molecular FormulaC14H21BrClNO2S2
Molecular Weight414.82 g/mol
Exact Mass412.99
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane
SMILESCC(C)(C)C1CCCN(S(=O)(=O)c2cc(Cl)c(Br)s2)CC1
InChIInChI=1S/C14H21BrClNO2S2/c1-14(2,3)10-5-4-7-17(8-6-10)21(18,19)12-9-11(16)13(15)20-12/h9-10H,4-8H2,1-3H3
InChIKeyKAHSCOVMPWMZMJ-UHFFFAOYSA-N
XLogP5.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.82
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methanol
CID 80577698
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine
CID 80578318
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
N-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetamide
CID 113402591
1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine
CID 63420879
4-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,6-trimethylpiperazine
CID 113498483
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
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767025
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 80577652
2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 80578865

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane (CID 80578871) is 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane is CC(C)(C)C1CCCN(S(=O)(=O)c2cc(Cl)c(Br)s2)CC1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane?
The InChIKey is KAHSCOVMPWMZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO2S2/c1-14(2,3)10-5-4-7-17(8-6-10)21(18,19)12-9-11(16)13(15)20-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane?
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane has a molecular weight of 414.82 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane is sourced from PubChem (CID 80578871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).