N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide

C27H37N3O5S — CID 159531980

IUPACN-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCNCc1ncc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC=O)CC3C=CC=CC3)cc2)o1
InChIInChI=1S/C27H37N3O5S/c1-20(2)18-30(19-25(32)23(13-14-31)15-21-7-5-4-6-8-21)36(33,34)24-11-9-22(10-12-24)26-16-29-27(35-26)17-28-3/h4-7,9-12,14,16,20-21,23,25,28,32H,8,13,15,17-19H2,1-3H3/t21?,23-,25+/m0/s1
InChIKeyBTTHIKFFUNGVRU-QRFCCWDFSA-N
MW515.68 g/mol
LogP3.80
Rot. Bonds14

About N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide

N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 159531980) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID159531980
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC NameN-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCNCc1ncc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC=O)CC3C=CC=CC3)cc2)o1
InChIInChI=1S/C27H37N3O5S/c1-20(2)18-30(19-25(32)23(13-14-31)15-21-7-5-4-6-8-21)36(33,34)24-11-9-22(10-12-24)26-16-29-27(35-26)17-28-3/h4-7,9-12,14,16,20-21,23,25,28,32H,8,13,15,17-19H2,1-3H3/t21?,23-,25+/m0/s1
InChIKeyBTTHIKFFUNGVRU-QRFCCWDFSA-N
XLogP3.80
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide (CID 159531980) is N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide is CNCc1ncc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC=O)CC3C=CC=CC3)cc2)o1.
What is the InChIKey of N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is BTTHIKFFUNGVRU-QRFCCWDFSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-20(2)18-30(19-25(32)23(13-14-31)15-21-7-5-4-6-8-21)36(33,34)24-11-9-22(10-12-24)26-16-29-27(35-26)17-28-3/h4-7,9-12,14,16,20-21,23,25,28,32H,8,13,15,17-19H2,1-3H3/t21?,23-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide?
N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 515.68 g/mol, XLogP of 3.80, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 159531980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).