[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate

C21H34N2O6S — CID 142959582

IUPAC[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate
SMILESCOc1ccc(S(=O)N(CCCNC(=O)O[C@H]2COC[C@H]2CCO)CC(C)C)cc1
InChIInChI=1S/C21H34N2O6S/c1-16(2)13-23(30(26)19-7-5-18(27-3)6-8-19)11-4-10-22-21(25)29-20-15-28-14-17(20)9-12-24/h5-8,16-17,20,24H,4,9-15H2,1-3H3,(H,22,25)/t17-,20+,30?/m1/s1
InChIKeyFKHFHLWONVCMMY-VUJRGGNTSA-N
MW442.58 g/mol
LogP2.19
Rot. Bonds12

About [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate

[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate (PubChem CID 142959582) has the molecular formula C21H34N2O6S and a molecular weight of 442.58 g/mol. Its IUPAC name is [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate.

Molecular Properties

Compound Name[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate
PubChem CID142959582
Molecular FormulaC21H34N2O6S
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC Name[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate
SMILESCOc1ccc(S(=O)N(CCCNC(=O)O[C@H]2COC[C@H]2CCO)CC(C)C)cc1
InChIInChI=1S/C21H34N2O6S/c1-16(2)13-23(30(26)19-7-5-18(27-3)6-8-19)11-4-10-22-21(25)29-20-15-28-14-17(20)9-12-24/h5-8,16-17,20,24H,4,9-15H2,1-3H3,(H,22,25)/t17-,20+,30?/m1/s1
InChIKeyFKHFHLWONVCMMY-VUJRGGNTSA-N
XLogP2.19
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate with MolForge

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Related Compounds

acetylene;[(2R)-4-hydroxybutan-2-yl] N-[3-[(4-aminophenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate;toluene
CID 143073150
methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate
CID 20706656
propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate
CID 20706645
N-(4-methoxyphenyl)-N-(2-methylpropyl)formamide;3-methyloxetane
CID 145481945
3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-7-yl N-[3-methoxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 90737045
1-(6-hydroxyhexyl)-3-(4-methoxyphenyl)urea
CID 103918690
1-[4-(4-methoxyphenyl)butyl]-3-(3-methylbutyl)urea
CID 110307825
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepin-4-yl N-[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 45102438
1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-pentylurea
CID 86921178
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108988343
1-[3-(4-methoxyphenyl)propyl]-3-(3-methylbutyl)urea
CID 110307723

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate?
The IUPAC name of [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate (CID 142959582) is [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate.
What is the SMILES notation for [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate?
The canonical SMILES for [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate is COc1ccc(S(=O)N(CCCNC(=O)O[C@H]2COC[C@H]2CCO)CC(C)C)cc1.
What is the InChIKey of [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate?
The InChIKey is FKHFHLWONVCMMY-VUJRGGNTSA-N. The full InChI is InChI=1S/C21H34N2O6S/c1-16(2)13-23(30(26)19-7-5-18(27-3)6-8-19)11-4-10-22-21(25)29-20-15-28-14-17(20)9-12-24/h5-8,16-17,20,24H,4,9-15H2,1-3H3,(H,22,25)/t17-,20+,30?/m1/s1.
What are the key properties of [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate?
[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate has a molecular weight of 442.58 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl] N-[3-[(4-methoxyphenyl)sulfinyl-(2-methylpropyl)amino]propyl]carbamate is sourced from PubChem (CID 142959582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).