N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide

C20H25ClN2O5S2 — CID 55360908

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C20H25ClN2O5S2/c1-13(2)19(20(24)23(3)12-14-5-8-18(21)29-14)22-30(25,26)15-6-7-16-17(11-15)28-10-4-9-27-16/h5-8,11,13,19,22H,4,9-10,12H2,1-3H3
InChIKeyQSUIGKRGUMGKEY-UHFFFAOYSA-N
MW473.02 g/mol
LogP3.52
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide (PubChem CID 55360908) has the molecular formula C20H25ClN2O5S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide
PubChem CID55360908
Molecular FormulaC20H25ClN2O5S2
Molecular Weight473.02 g/mol
Exact Mass472.09
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C20H25ClN2O5S2/c1-13(2)19(20(24)23(3)12-14-5-8-18(21)29-14)22-30(25,26)15-6-7-16-17(11-15)28-10-4-9-27-16/h5-8,11,13,19,22H,4,9-10,12H2,1-3H3
InChIKeyQSUIGKRGUMGKEY-UHFFFAOYSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide (CID 55360908) is N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide is CC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide?
The InChIKey is QSUIGKRGUMGKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5S2/c1-13(2)19(20(24)23(3)12-14-5-8-18(21)29-14)22-30(25,26)15-6-7-16-17(11-15)28-10-4-9-27-16/h5-8,11,13,19,22H,4,9-10,12H2,1-3H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide has a molecular weight of 473.02 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide is sourced from PubChem (CID 55360908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).