[(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate

C18H27N3O6S — CID 11047928

IUPAC[(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
SMILESCC(C)CN(CC(=O)CNC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C18H27N3O6S/c1-13(2)10-21(28(24,25)17-5-3-14(19)4-6-17)11-15(22)9-20-18(23)27-16-7-8-26-12-16/h3-6,13,16H,7-12,19H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyBNEDAKBUBIKANV-INIZCTEOSA-N
MW413.50 g/mol
LogP1.00
Rot. Bonds9

About [(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate

[(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate (PubChem CID 11047928) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
PubChem CID11047928
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name[(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
SMILESCC(C)CN(CC(=O)CNC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C18H27N3O6S/c1-13(2)10-21(28(24,25)17-5-3-14(19)4-6-17)11-15(22)9-20-18(23)27-16-7-8-26-12-16/h3-6,13,16H,7-12,19H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyBNEDAKBUBIKANV-INIZCTEOSA-N
XLogP1.00
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
oxolan-3-yl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphorosooxybutan-2-yl]carbamate
CID 90908526
oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate
CID 118871984
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate
CID 58492175
[(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59326257
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 155544437
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide
CID 154078142
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
CID 56836975
[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(4-butoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 70930685
oxolan-3-yl N-[4-[(3-amino-1,2-benzoxazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10030356

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate (CID 11047928) is [(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate is CC(C)CN(CC(=O)CNC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate?
The InChIKey is BNEDAKBUBIKANV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-13(2)10-21(28(24,25)17-5-3-14(19)4-6-17)11-15(22)9-20-18(23)27-16-7-8-26-12-16/h3-6,13,16H,7-12,19H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate?
[(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate has a molecular weight of 413.50 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate is sourced from PubChem (CID 11047928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).