N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide

C25H31NO5S — CID 55594839

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)NC(C)c3ccc4c(c3)OCCCO4)CCCC2)c1
InChIInChI=1S/C25H31NO5S/c1-17-7-8-18(2)23(15-17)32(28,29)25(11-4-5-12-25)24(27)26-19(3)20-9-10-21-22(16-20)31-14-6-13-30-21/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,26,27)
InChIKeyCNHFUNLYKNWLFF-UHFFFAOYSA-N
MW457.59 g/mol
LogP4.43
Rot. Bonds5

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide (PubChem CID 55594839) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
PubChem CID55594839
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)NC(C)c3ccc4c(c3)OCCCO4)CCCC2)c1
InChIInChI=1S/C25H31NO5S/c1-17-7-8-18(2)23(15-17)32(28,29)25(11-4-5-12-25)24(27)26-19(3)20-9-10-21-22(16-20)31-14-6-13-30-21/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,26,27)
InChIKeyCNHFUNLYKNWLFF-UHFFFAOYSA-N
XLogP4.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide
CID 95309048
1-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide
CID 119270835
1-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide
CID 95146297
1-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 65463806
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
N-(2-aminoethyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide;hydrochloride
CID 119382972
1-(2,5-dimethylphenyl)sulfonyl-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 51114730
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133164984
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide (CID 55594839) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NC(C)c3ccc4c(c3)OCCCO4)CCCC2)c1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
The InChIKey is CNHFUNLYKNWLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-17-7-8-18(2)23(15-17)32(28,29)25(11-4-5-12-25)24(27)26-19(3)20-9-10-21-22(16-20)31-14-6-13-30-21/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,26,27).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide has a molecular weight of 457.59 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 55594839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).