N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide

C21H23ClN2O5S — CID 55577808

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C21H23ClN2O5S/c22-17-12-19-20(29-11-1-10-28-19)13-18(17)23-21(25)9-4-14-2-7-16(8-3-14)30(26,27)24-15-5-6-15/h2-3,7-8,12-13,15,24H,1,4-6,9-11H2,(H,23,25)
InChIKeyPNRVMVRWJROYBF-UHFFFAOYSA-N
MW450.94 g/mol
LogP3.51
Rot. Bonds7

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide (PubChem CID 55577808) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide
PubChem CID55577808
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C21H23ClN2O5S/c22-17-12-19-20(29-11-1-10-28-19)13-18(17)23-21(25)9-4-14-2-7-16(8-3-14)30(26,27)24-15-5-6-15/h2-3,7-8,12-13,15,24H,1,4-6,9-11H2,(H,23,25)
InChIKeyPNRVMVRWJROYBF-UHFFFAOYSA-N
XLogP3.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(cyclohexylsulfamoyl)phenyl]propanamide
CID 1296344
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide
CID 92645790
N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 55570568
3-[4-(cyclopropylsulfamoyl)phenyl]-N-(2,5-difluorophenyl)propanamide
CID 92645802
3-(4-chlorophenyl)-N-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]propanamide
CID 33161073
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(cyclohexylsulfamoyl)phenyl]propanamide
CID 126236174
3-[4-(cyclohexylsulfamoyl)phenyl]-N-(4-fluorophenyl)propanamide
CID 126248632
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[4-(ethylsulfonylamino)phenyl]propanamide
CID 55959827
3-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]propanamide
CID 24582409
3-[4-(tert-butylsulfamoyl)phenyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 126257708
3-[4-(cyclopentylsulfamoyl)phenyl]-N-[2-(cyclopropylamino)-2-oxoethyl]propanamide
CID 110353893

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide (CID 55577808) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide is O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide?
The InChIKey is PNRVMVRWJROYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c22-17-12-19-20(29-11-1-10-28-19)13-18(17)23-21(25)9-4-14-2-7-16(8-3-14)30(26,27)24-15-5-6-15/h2-3,7-8,12-13,15,24H,1,4-6,9-11H2,(H,23,25).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide has a molecular weight of 450.94 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 55577808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).