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

C16H17ClN2O4S2 — CID 4082151

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H17ClN2O4S2/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
InChIKeyVJGQXQDJBSQUJB-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.64
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine (PubChem CID 4082151) has the molecular formula C16H17ClN2O4S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
PubChem CID4082151
Molecular FormulaC16H17ClN2O4S2
Molecular Weight400.91 g/mol
Exact Mass400.03
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H17ClN2O4S2/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
InChIKeyVJGQXQDJBSQUJB-UHFFFAOYSA-N
XLogP2.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 56835731
methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate
CID 51052816
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide
CID 2333559
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
CID 95088834
1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
CID 57430503
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
CID 17375846
1-[(4-methylphenyl)methyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 27429093
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 1263753

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine (CID 4082151) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine is O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine?
The InChIKey is VJGQXQDJBSQUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S2/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-chlorothiophen-2-yl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine has a molecular weight of 400.91 g/mol, XLogP of 2.64, 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-chlorothiophen-2-yl)sulfonylpiperazine is sourced from PubChem (CID 4082151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).