N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C22H20ClNO5S — CID 51963373

IUPACN-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H20ClNO5S/c23-16-7-9-19(18(13-16)22(25)15-5-2-1-3-6-15)24-30(26,27)17-8-10-20-21(14-17)29-12-4-11-28-20/h1-3,5-10,13-14,22,24-25H,4,11-12H2/t22-/m1/s1
InChIKeyBAJDVKVVNCQGFI-JOCHJYFZSA-N
MW445.92 g/mol
LogP4.38
Rot. Bonds5

About N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 51963373) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID51963373
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC NameN-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H20ClNO5S/c23-16-7-9-19(18(13-16)22(25)15-5-2-1-3-6-15)24-30(26,27)17-8-10-20-21(14-17)29-12-4-11-28-20/h1-3,5-10,13-14,22,24-25H,4,11-12H2/t22-/m1/s1
InChIKeyBAJDVKVVNCQGFI-JOCHJYFZSA-N
XLogP4.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9462686
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-hydroxypropanoic acid
CID 66165855
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68566152
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
N-(2,3-dichlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1090608
N-(5-chloro-2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938312
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-fluorophenyl]acetamide
CID 55558783
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 17458980

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 51963373) is N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(Nc1ccc(Cl)cc1[C@H](O)c1ccccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is BAJDVKVVNCQGFI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c23-16-7-9-19(18(13-16)22(25)15-5-2-1-3-6-15)24-30(26,27)17-8-10-20-21(14-17)29-12-4-11-28-20/h1-3,5-10,13-14,22,24-25H,4,11-12H2/t22-/m1/s1.
What are the key properties of N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 445.92 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 51963373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).