1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine

C16H17BrN2O4S2 — CID 4991000

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H17BrN2O4S2/c17-15-3-4-16(24-15)25(20,21)19-7-5-18(6-8-19)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2
InChIKeyLLEWJCQJNRCKQA-UHFFFAOYSA-N
MW445.36 g/mol
LogP2.75
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine (PubChem CID 4991000) has the molecular formula C16H17BrN2O4S2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine
PubChem CID4991000
Molecular FormulaC16H17BrN2O4S2
Molecular Weight445.36 g/mol
Exact Mass443.98
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H17BrN2O4S2/c17-15-3-4-16(24-15)25(20,21)19-7-5-18(6-8-19)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2
InChIKeyLLEWJCQJNRCKQA-UHFFFAOYSA-N
XLogP2.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothien-2-yl)sulfonyl]propanamide
CID 3238246
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-(N-methyl5-bromothiophene-2-sulfonamido)acetamide
CID 3237737
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine
CID 1263894
N~1~-(1,3-benzodioxol-5-ylmethyl)-N~2~-[(5-bromothien-2-yl)sulfonyl]glycinamide
CID 3239591
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(5-bromothiophene-2-sulfonamido)propanamide
CID 4639059
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(5-bromo-2-thienyl)carbonyl]piperazine
CID 1245914
N-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothien-2-yl)sulfonyl]piperidine-4-carboxamide
CID 3245751
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine
CID 2811366
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(3-methyl-2-thienyl)methyl]piperazine
CID 791335
1-(1,3-Benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine
CID 1075845
1-Benzenesulfonyl-4-benzo[1,3]dioxol-5-ylmethyl-piperazine
CID 1131717
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(5-bromo-2-methoxyphenyl)sulfonyl]piperazine
CID 1297088

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine (CID 4991000) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine is O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine?
The InChIKey is LLEWJCQJNRCKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4S2/c17-15-3-4-16(24-15)25(20,21)19-7-5-18(6-8-19)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine has a molecular weight of 445.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine is sourced from PubChem (CID 4991000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).