N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C25H29N3O6S — CID 26004757

IUPACN-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESO=C1CCCN1c1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H29N3O6S/c29-24-5-2-12-27(24)19-7-9-20(10-8-19)35(31,32)26-17-25(30)28-13-1-4-21(28)18-6-11-22-23(16-18)34-15-3-14-33-22/h6-11,16,21,26H,1-5,12-15,17H2/t21-/m1/s1
InChIKeyNFWCKNSREKMXFV-OAQYLSRUSA-N
MW499.59 g/mol
LogP2.62
Rot. Bonds6

About N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 26004757) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID26004757
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC NameN-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESO=C1CCCN1c1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H29N3O6S/c29-24-5-2-12-27(24)19-7-9-20(10-8-19)35(31,32)26-17-25(30)28-13-1-4-21(28)18-6-11-22-23(16-18)34-15-3-14-33-22/h6-11,16,21,26H,1-5,12-15,17H2/t21-/m1/s1
InChIKeyNFWCKNSREKMXFV-OAQYLSRUSA-N
XLogP2.62
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide with MolForge

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Related Compounds

1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one
CID 17419757
1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987447
4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 41104041
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
4-(2-oxopiperidin-1-yl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 110312144
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 24563390
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-piperidin-1-ylanilino)ethanone
CID 42897766
4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 42917997
3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 41236885
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2,3-dimethylcyclohexyl)amino]ethanone
CID 112796569

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 26004757) is N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is O=C1CCCN1c1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is NFWCKNSREKMXFV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N3O6S/c29-24-5-2-12-27(24)19-7-9-20(10-8-19)35(31,32)26-17-25(30)28-13-1-4-21(28)18-6-11-22-23(16-18)34-15-3-14-33-22/h6-11,16,21,26H,1-5,12-15,17H2/t21-/m1/s1.
What are the key properties of N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 499.59 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 26004757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).