N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide

C26H31N3O5S — CID 170983805

IUPACN-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)c2cnn(C3CC3)c2COCc2ccccc2)C[C@H](C)O)cc1
InChIInChI=1S/C26H31N3O5S/c1-19-8-12-23(13-9-19)35(32,33)28(15-20(2)30)16-26(31)24-14-27-29(22-10-11-22)25(24)18-34-17-21-6-4-3-5-7-21/h3-9,12-14,20,22,30H,10-11,15-18H2,1-2H3/t20-/m0/s1
InChIKeyVIXBAKWDFRFOEH-FQEVSTJZSA-N
MW497.62 g/mol
LogP3.50
Rot. Bonds12

About N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide

N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide (PubChem CID 170983805) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
PubChem CID170983805
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC NameN-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)c2cnn(C3CC3)c2COCc2ccccc2)C[C@H](C)O)cc1
InChIInChI=1S/C26H31N3O5S/c1-19-8-12-23(13-9-19)35(32,33)28(15-20(2)30)16-26(31)24-14-27-29(22-10-11-22)25(24)18-34-17-21-6-4-3-5-7-21/h3-9,12-14,20,22,30H,10-11,15-18H2,1-2H3/t20-/m0/s1
InChIKeyVIXBAKWDFRFOEH-FQEVSTJZSA-N
XLogP3.50
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide (CID 170983805) is N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)c2cnn(C3CC3)c2COCc2ccccc2)C[C@H](C)O)cc1.
What is the InChIKey of N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide?
The InChIKey is VIXBAKWDFRFOEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-19-8-12-23(13-9-19)35(32,33)28(15-20(2)30)16-26(31)24-14-27-29(22-10-11-22)25(24)18-34-17-21-6-4-3-5-7-21/h3-9,12-14,20,22,30H,10-11,15-18H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide?
N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide has a molecular weight of 497.62 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-cyclopropyl-5-(phenylmethoxymethyl)pyrazol-4-yl]-2-oxoethyl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 170983805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).