N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide

C23H35N3O4S — CID 134839831

IUPACN-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C2=N[C@@H](C(C)C)CO2)C2=N[C@@H](C(C)C)CO2)cc1
InChIInChI=1S/C23H35N3O4S/c1-15(2)19-13-29-21(25-19)23(6,22-26-20(14-30-22)16(3)4)11-12-24-31(27,28)18-9-7-17(5)8-10-18/h7-10,15-16,19-20,24H,11-14H2,1-6H3/t19-,20-/m1/s1
InChIKeyOVGYUDNLILVFCG-WOJBJXKFSA-N
MW449.62 g/mol
LogP3.58
Rot. Bonds9

About N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide

N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide (PubChem CID 134839831) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide
PubChem CID134839831
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC NameN-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C2=N[C@@H](C(C)C)CO2)C2=N[C@@H](C(C)C)CO2)cc1
InChIInChI=1S/C23H35N3O4S/c1-15(2)19-13-29-21(25-19)23(6,22-26-20(14-30-22)16(3)4)11-12-24-31(27,28)18-9-7-17(5)8-10-18/h7-10,15-16,19-20,24H,11-14H2,1-6H3/t19-,20-/m1/s1
InChIKeyOVGYUDNLILVFCG-WOJBJXKFSA-N
XLogP3.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-4-methylbenzenesulfonamide
CID 102219254
N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 134881198
copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate
CID 139152306
N-(1,3-diethoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 12191104
N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide
CID 130474113
N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide
CID 139579332
N-[(1S,2S)-1-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylbutyl]-4-methylbenzenesulfonamide
CID 139579333
N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide
CID 10950692
4-methyl-N-[(1S)-2-methyl-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]benzenesulfonamide
CID 11267750
4-methyl-N-[(1R,2R)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]benzenesulfonamide
CID 12997293
N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide
CID 12997294
4-methyl-N-[(1R,2S)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]benzenesulfonamide
CID 12997298

Frequently Asked Questions

What is the IUPAC name of N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide (CID 134839831) is N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C)(C2=N[C@@H](C(C)C)CO2)C2=N[C@@H](C(C)C)CO2)cc1.
What is the InChIKey of N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide?
The InChIKey is OVGYUDNLILVFCG-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-15(2)19-13-29-21(25-19)23(6,22-26-20(14-30-22)16(3)4)11-12-24-31(27,28)18-9-7-17(5)8-10-18/h7-10,15-16,19-20,24H,11-14H2,1-6H3/t19-,20-/m1/s1.
What are the key properties of N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide?
N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide has a molecular weight of 449.62 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134839831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).