N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

C19H21ClN2O5S2 — CID 55461169

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C19H21ClN2O5S2/c20-14-11-16-17(27-9-3-8-26-16)12-15(14)21-18(23)10-13-4-5-19(28-13)29(24,25)22-6-1-2-7-22/h4-5,11-12H,1-3,6-10H2,(H,21,23)
InChIKeyNGFJONXCJLNKKM-UHFFFAOYSA-N
MW456.97 g/mol
LogP3.53
Rot. Bonds5

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (PubChem CID 55461169) has the molecular formula C19H21ClN2O5S2 and a molecular weight of 456.97 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
PubChem CID55461169
Molecular FormulaC19H21ClN2O5S2
Molecular Weight456.97 g/mol
Exact Mass456.06
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C19H21ClN2O5S2/c20-14-11-16-17(27-9-3-8-26-16)12-15(14)21-18(23)10-13-4-5-19(28-13)29(24,25)22-6-1-2-7-22/h4-5,11-12H,1-3,6-10H2,(H,21,23)
InChIKeyNGFJONXCJLNKKM-UHFFFAOYSA-N
XLogP3.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 35535192
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55368494
N-[2-(2-chlorophenoxy)phenyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 31801318
N-(5-chloro-2-ethoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55888632
N-(2-fluoro-4-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 34741191
N-(2-propan-2-ylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 37133311
N-(3-hydroxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 78783462
N-[3-(hydroxymethyl)phenyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 112766702
N-[3-[ethyl(methyl)amino]phenyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 60607705
2-(3,4-dichlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 26061260
N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 8713130
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55836799

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (CID 55461169) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The InChIKey is NGFJONXCJLNKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S2/c20-14-11-16-17(27-9-3-8-26-16)12-15(14)21-18(23)10-13-4-5-19(28-13)29(24,25)22-6-1-2-7-22/h4-5,11-12H,1-3,6-10H2,(H,21,23).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide has a molecular weight of 456.97 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is sourced from PubChem (CID 55461169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).