N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline

C19H21ClN2O4S — CID 30776424

IUPACN-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline
SMILESO=S(=O)(c1cccc(NCc2cc(Cl)cc3c2OCOC3)c1)N1CCCC1
InChIInChI=1S/C19H21ClN2O4S/c20-16-8-14(19-15(9-16)12-25-13-26-19)11-21-17-4-3-5-18(10-17)27(23,24)22-6-1-2-7-22/h3-5,8-10,21H,1-2,6-7,11-13H2
InChIKeyFIRSHPGBBSORNH-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.60
Rot. Bonds5

About N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline

N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline (PubChem CID 30776424) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline
PubChem CID30776424
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC NameN-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline
SMILESO=S(=O)(c1cccc(NCc2cc(Cl)cc3c2OCOC3)c1)N1CCCC1
InChIInChI=1S/C19H21ClN2O4S/c20-16-8-14(19-15(9-16)12-25-13-26-19)11-21-17-4-3-5-18(10-17)27(23,24)22-6-1-2-7-22/h3-5,8-10,21H,1-2,6-7,11-13H2
InChIKeyFIRSHPGBBSORNH-UHFFFAOYSA-N
XLogP3.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline
CID 112796538
N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 39755188
N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
1-morpholin-4-yl-2-(3-pyrrolidin-1-ylsulfonylanilino)ethanone
CID 4009166
3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 31984010
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
1-morpholin-4-yl-2-(3-piperidin-1-ylsulfonylanilino)ethanone
CID 55345366
2-(2-chloroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9098739
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylaniline
CID 168582949
(2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26692549
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline (CID 30776424) is N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline is O=S(=O)(c1cccc(NCc2cc(Cl)cc3c2OCOC3)c1)N1CCCC1.
What is the InChIKey of N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is FIRSHPGBBSORNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c20-16-8-14(19-15(9-16)12-25-13-26-19)11-21-17-4-3-5-18(10-17)27(23,24)22-6-1-2-7-22/h3-5,8-10,21H,1-2,6-7,11-13H2.
What are the key properties of N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline?
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 408.91 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 30776424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).