2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide

C18H25N3O4S — CID 91764988

IUPAC2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide
SMILESCCn1nc(C)cc1S(=O)(=O)N[C@@H]1COCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C18H25N3O4S/c1-3-21-18(11-14(2)19-21)26(22,23)20-16-13-24-10-9-17(16)25-12-15-7-5-4-6-8-15/h4-8,11,16-17,20H,3,9-10,12-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyVKSUENVNYRQLFC-SJORKVTESA-N
MW379.48 g/mol
LogP1.86
Rot. Bonds7

About 2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide

2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide (PubChem CID 91764988) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide.

Molecular Properties

Compound Name2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide
PubChem CID91764988
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide
SMILESCCn1nc(C)cc1S(=O)(=O)N[C@@H]1COCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C18H25N3O4S/c1-3-21-18(11-14(2)19-21)26(22,23)20-16-13-24-10-9-17(16)25-12-15-7-5-4-6-8-15/h4-8,11,16-17,20H,3,9-10,12-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyVKSUENVNYRQLFC-SJORKVTESA-N
XLogP1.86
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide?
The IUPAC name of 2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide (CID 91764988) is 2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide.
What is the SMILES notation for 2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide?
The canonical SMILES for 2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide is CCn1nc(C)cc1S(=O)(=O)N[C@@H]1COCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide?
The InChIKey is VKSUENVNYRQLFC-SJORKVTESA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-3-21-18(11-14(2)19-21)26(22,23)20-16-13-24-10-9-17(16)25-12-15-7-5-4-6-8-15/h4-8,11,16-17,20H,3,9-10,12-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide?
2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide has a molecular weight of 379.48 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-sulfonamide is sourced from PubChem (CID 91764988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).