(2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide

C24H31N3O5S — CID 37395703

IUPAC(2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1
InChIInChI=1S/C24H31N3O5S/c1-24(2,3)17-6-12-20(13-7-17)33(30,31)25-15-14-22(28)26-18-8-10-19(11-9-18)27-23(29)21-5-4-16-32-21/h6-13,21,25H,4-5,14-16H2,1-3H3,(H,26,28)(H,27,29)/t21-/m0/s1
InChIKeyGNAQJAVKONFJLB-NRFANRHFSA-N
MW473.60 g/mol
LogP3.41
Rot. Bonds8

About (2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide

(2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide (PubChem CID 37395703) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is (2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide
PubChem CID37395703
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name(2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1
InChIInChI=1S/C24H31N3O5S/c1-24(2,3)17-6-12-20(13-7-17)33(30,31)25-15-14-22(28)26-18-8-10-19(11-9-18)27-23(29)21-5-4-16-32-21/h6-13,21,25H,4-5,14-16H2,1-3H3,(H,26,28)(H,27,29)/t21-/m0/s1
InChIKeyGNAQJAVKONFJLB-NRFANRHFSA-N
XLogP3.41
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide (CID 37395703) is (2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1.
What is the InChIKey of (2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide?
The InChIKey is GNAQJAVKONFJLB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-24(2,3)17-6-12-20(13-7-17)33(30,31)25-15-14-22(28)26-18-8-10-19(11-9-18)27-23(29)21-5-4-16-32-21/h6-13,21,25H,4-5,14-16H2,1-3H3,(H,26,28)(H,27,29)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide?
(2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 37395703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).