N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide

C21H24N2O5S — CID 9330132

IUPACN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
SMILESO=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C1CCCC1
InChIInChI=1S/C21H24N2O5S/c24-21(15-4-1-2-5-15)22-16-6-8-17(9-7-16)23-29(25,26)18-10-11-19-20(14-18)28-13-3-12-27-19/h6-11,14-15,23H,1-5,12-13H2,(H,22,24)
InChIKeyKSMBIZNUJQXARJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.78
Rot. Bonds5

About N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide

N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide (PubChem CID 9330132) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
PubChem CID9330132
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
SMILESO=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C1CCCC1
InChIInChI=1S/C21H24N2O5S/c24-21(15-4-1-2-5-15)22-16-6-8-17(9-7-16)23-29(25,26)18-10-11-19-20(14-18)28-13-3-12-27-19/h6-11,14-15,23H,1-5,12-13H2,(H,22,24)
InChIKeyKSMBIZNUJQXARJ-UHFFFAOYSA-N
XLogP3.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]oxane-4-carboxamide
CID 55376695
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-(4-cyclopentyloxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 35548290
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea
CID 8603795
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
CID 8603787
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
N-[4-(cyclopropylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112980041

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide (CID 9330132) is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide is O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C1CCCC1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide?
The InChIKey is KSMBIZNUJQXARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-21(15-4-1-2-5-15)22-16-6-8-17(9-7-16)23-29(25,26)18-10-11-19-20(14-18)28-13-3-12-27-19/h6-11,14-15,23H,1-5,12-13H2,(H,22,24).
What are the key properties of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide?
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 9330132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).