N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide

C22H28N4O6S — CID 118094082

IUPACN-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2cc(NC(CO)CO)c(=O)[nH]c2c1
InChIInChI=1S/C22H28N4O6S/c1-12-21(13(2)32-25-12)14-7-18-17(9-19(22(29)24-18)23-16(10-27)11-28)20(8-14)33(30,31)26-15-5-3-4-6-15/h7-9,15-16,23,26-28H,3-6,10-11H2,1-2H3,(H,24,29)
InChIKeySZRUMIBHFYPDEB-UHFFFAOYSA-N
MW476.56 g/mol
LogP1.79
Rot. Bonds8

About N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide

N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide (PubChem CID 118094082) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide
PubChem CID118094082
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC NameN-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2cc(NC(CO)CO)c(=O)[nH]c2c1
InChIInChI=1S/C22H28N4O6S/c1-12-21(13(2)32-25-12)14-7-18-17(9-19(22(29)24-18)23-16(10-27)11-28)20(8-14)33(30,31)26-15-5-3-4-6-15/h7-9,15-16,23,26-28H,3-6,10-11H2,1-2H3,(H,24,29)
InChIKeySZRUMIBHFYPDEB-UHFFFAOYSA-N
XLogP1.79
TPSA157.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide?
The IUPAC name of N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide (CID 118094082) is N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide.
What is the SMILES notation for N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide?
The canonical SMILES for N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide is Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2cc(NC(CO)CO)c(=O)[nH]c2c1.
What is the InChIKey of N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide?
The InChIKey is SZRUMIBHFYPDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-12-21(13(2)32-25-12)14-7-18-17(9-19(22(29)24-18)23-16(10-27)11-28)20(8-14)33(30,31)26-15-5-3-4-6-15/h7-9,15-16,23,26-28H,3-6,10-11H2,1-2H3,(H,24,29).
What are the key properties of N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide?
N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide has a molecular weight of 476.56 g/mol, XLogP of 1.79, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide is sourced from PubChem (CID 118094082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).