N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C25H25N3O5S — CID 25356577

IUPACN-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@@H]1c1ccncc1
InChIInChI=1S/C25H25N3O5S/c29-25(28-14-1-3-22(28)18-10-12-26-13-11-18)19-4-6-20(7-5-19)27-34(30,31)21-8-9-23-24(17-21)33-16-2-15-32-23/h4-13,17,22,27H,1-3,14-16H2/t22-/m1/s1
InChIKeyWXMOPDQOUWROTH-JOCHJYFZSA-N
MW479.56 g/mol
LogP4.02
Rot. Bonds5

About N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 25356577) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID25356577
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC NameN-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@@H]1c1ccncc1
InChIInChI=1S/C25H25N3O5S/c29-25(28-14-1-3-22(28)18-10-12-26-13-11-18)19-4-6-20(7-5-19)27-34(30,31)21-8-9-23-24(17-21)33-16-2-15-32-23/h4-13,17,22,27H,1-3,14-16H2/t22-/m1/s1
InChIKeyWXMOPDQOUWROTH-JOCHJYFZSA-N
XLogP4.02
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 25350840
N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41080426
N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 60556415
4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide
CID 55963104
N-pyridin-4-yl-4-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 51949204
N-pyridin-4-yl-4-[(2S)-2-thiophen-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 51949206
N-[4-(3-methylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 18160416
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 41083360
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 71467536
2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile
CID 26011906

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 25356577) is N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@@H]1c1ccncc1.
What is the InChIKey of N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is WXMOPDQOUWROTH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N3O5S/c29-25(28-14-1-3-22(28)18-10-12-26-13-11-18)19-4-6-20(7-5-19)27-34(30,31)21-8-9-23-24(17-21)33-16-2-15-32-23/h4-13,17,22,27H,1-3,14-16H2/t22-/m1/s1.
What are the key properties of N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 479.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 25356577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).