1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide

C23H27ClN2O5S — CID 55435397

IUPAC1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H27ClN2O5S/c1-3-25(4-2)32(28,29)18-8-9-20-16(13-18)7-5-10-26(20)23(27)17-14-19(24)22-21(15-17)30-11-6-12-31-22/h8-9,13-15H,3-7,10-12H2,1-2H3
InChIKeyPJLXCWVCLJVWIT-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.12
Rot. Bonds5

About 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 55435397) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID55435397
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H27ClN2O5S/c1-3-25(4-2)32(28,29)18-8-9-20-16(13-18)7-5-10-26(20)23(27)17-14-19(24)22-21(15-17)30-11-6-12-31-22/h8-9,13-15H,3-7,10-12H2,1-2H3
InChIKeyPJLXCWVCLJVWIT-UHFFFAOYSA-N
XLogP4.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dichlorobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 26765696
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55969626
N,N-diethyl-1-(3-methylsulfonylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435425
1-(5-chloro-2-methoxybenzoyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435178
1-(2,5-dimethylbenzoyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435480
N,N-diethyl-1-[4-(oxolan-2-ylmethoxy)benzoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435482
N,N-diethyl-1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 26764981
N,N-diethyl-1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 134031013
N,N-diethyl-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-2,3-dihydroindole-5-sulfonamide
CID 55438539
1-(2,4-dichlorobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 46636171
N,N-diethyl-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 4045730
1-[4-(diethylamino)benzoyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 112800385

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 55435397) is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is PJLXCWVCLJVWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-3-25(4-2)32(28,29)18-8-9-20-16(13-18)7-5-10-26(20)23(27)17-14-19(24)22-21(15-17)30-11-6-12-31-22/h8-9,13-15H,3-7,10-12H2,1-2H3.
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 479.00 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 55435397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).