tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide

C23H31ClN2O4S — CID 156791382

IUPACtert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide
SMILESCC(C)(C)OC(N)=O.CC(C)CCC(=O)NSc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H20ClNO2S.C5H11NO2/c1-13(2)6-11-18(21)20-23-17-5-3-4-16(12-17)22-15-9-7-14(19)8-10-15;1-5(2,3)8-4(6)7/h3-5,7-10,12-13H,6,11H2,1-2H3,(H,20,21);1-3H3,(H2,6,7)
InChIKeyQPUUYKQPPKXGOY-UHFFFAOYSA-N
MW467.03 g/mol
LogP6.57
Rot. Bonds7

About tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide

tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide (PubChem CID 156791382) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide.

Molecular Properties

Compound Nametert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide
PubChem CID156791382
Molecular FormulaC23H31ClN2O4S
Molecular Weight467.03 g/mol
Exact Mass466.17
IUPAC Nametert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide
SMILESCC(C)(C)OC(N)=O.CC(C)CCC(=O)NSc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H20ClNO2S.C5H11NO2/c1-13(2)6-11-18(21)20-23-17-5-3-4-16(12-17)22-15-9-7-14(19)8-10-15;1-5(2,3)8-4(6)7/h3-5,7-10,12-13H,6,11H2,1-2H3,(H,20,21);1-3H3,(H2,6,7)
InChIKeyQPUUYKQPPKXGOY-UHFFFAOYSA-N
XLogP6.57
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.03
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl carbamate;4-methyl-N-naphthalen-1-ylsulfanylpentanamide
CID 156791374
2-amino-4-methyl-N-(4-phenoxyphenyl)sulfanylpentanamide
CID 145138106
tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate
CID 156858830
N-[(2S)-4-[3-(4-chlorophenoxy)phenyl]but-3-en-2-yl]hydroxylamine
CID 173361003
CID 156791517
CID 156791517
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenyl]carbamoylamino]-3-phenylpropanoate
CID 69435159
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
1-(4-chlorophenoxy)-5-methylhexan-2-one
CID 115693509
(2S)-2-amino-N'-[4-(3-methylphenoxy)phenyl]pentanediamide
CID 24901626
N-[2-amino-4-(4-chlorophenoxy)phenyl]acetamide
CID 70625641
2-(4-chlorophenyl)-N-[4-(3-methylphenoxy)phenyl]acetamide
CID 5085866
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide?
The IUPAC name of tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide (CID 156791382) is tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide.
What is the SMILES notation for tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide?
The canonical SMILES for tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide is CC(C)(C)OC(N)=O.CC(C)CCC(=O)NSc1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide?
The InChIKey is QPUUYKQPPKXGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S.C5H11NO2/c1-13(2)6-11-18(21)20-23-17-5-3-4-16(12-17)22-15-9-7-14(19)8-10-15;1-5(2,3)8-4(6)7/h3-5,7-10,12-13H,6,11H2,1-2H3,(H,20,21);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide?
tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide has a molecular weight of 467.03 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;N-[3-(4-chlorophenoxy)phenyl]sulfanyl-4-methylpentanamide is sourced from PubChem (CID 156791382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).