N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

C19H22ClN3O5S — CID 34277486

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C19H22ClN3O5S/c1-22-12-13(29(25,26)23-5-2-3-6-23)9-16(22)19(24)21-15-11-18-17(10-14(15)20)27-7-4-8-28-18/h9-12H,2-8H2,1H3,(H,21,24)
InChIKeyCQCJMCYYFULVKE-UHFFFAOYSA-N
MW439.92 g/mol
LogP2.88
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 34277486) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID34277486
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C19H22ClN3O5S/c1-22-12-13(29(25,26)23-5-2-3-6-23)9-16(22)19(24)21-15-11-18-17(10-14(15)20)27-7-4-8-28-18/h9-12H,2-8H2,1H3,(H,21,24)
InChIKeyCQCJMCYYFULVKE-UHFFFAOYSA-N
XLogP2.88
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 22519008
N-(2-chlorophenyl)-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 17425555
N-(4-chloro-2-fluorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087240
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-piperidin-1-ylsulfonylphenyl)pyrrole-2-carboxamide
CID 55919434
1-methyl-N-(1-methyl-2-oxo-3-pyridinyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 75421055
N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680
N-(2-methoxy-4-methylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 87028674
1-methyl-N-[2-(N-methylanilino)phenyl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55778849
N-(4-tert-butylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27873802
N-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 24529336

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (CID 34277486) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is CQCJMCYYFULVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-22-12-13(29(25,26)23-5-2-3-6-23)9-16(22)19(24)21-15-11-18-17(10-14(15)20)27-7-4-8-28-18/h9-12H,2-8H2,1H3,(H,21,24).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 439.92 g/mol, XLogP of 2.88, 4 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)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 34277486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).