N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide

C26H31NO5S — CID 142380272

IUPACN-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC2CC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIInChI=1S/C26H31NO5S/c1-2-18-5-7-21(8-6-18)27(17-19-3-4-19)33(29,30)22-9-10-25-23(15-22)24(28)16-26(32-25)20-11-13-31-14-12-20/h5-10,15,19-20,26H,2-4,11-14,16-17H2,1H3
InChIKeyKLRASLIFQPCBTP-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.61
Rot. Bonds7

About N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide

N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380272) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380272
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC NameN-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC2CC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIInChI=1S/C26H31NO5S/c1-2-18-5-7-21(8-6-18)27(17-19-3-4-19)33(29,30)22-9-10-25-23(15-22)24(28)16-26(32-25)20-11-13-31-14-12-20/h5-10,15,19-20,26H,2-4,11-14,16-17H2,1H3
InChIKeyKLRASLIFQPCBTP-UHFFFAOYSA-N
XLogP4.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 142380272) is N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is CCc1ccc(N(CC2CC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is KLRASLIFQPCBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-2-18-5-7-21(8-6-18)27(17-19-3-4-19)33(29,30)22-9-10-25-23(15-22)24(28)16-26(32-25)20-11-13-31-14-12-20/h5-10,15,19-20,26H,2-4,11-14,16-17H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 469.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).