benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate

C25H36N2O6S — CID 58741546

IUPACbenzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate
SMILESCc1ccc(S(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H36N2O6S/c1-22-9-11-24(12-10-22)34(29)27-14-6-16-31-18-20-32-19-17-30-15-5-13-26-25(28)33-21-23-7-3-2-4-8-23/h2-4,7-12,27H,5-6,13-21H2,1H3,(H,26,28)
InChIKeyLFWWJKHBNQHFAB-UHFFFAOYSA-N
MW492.64 g/mol
LogP3.36
Rot. Bonds18

About benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate

benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 58741546) has the molecular formula C25H36N2O6S and a molecular weight of 492.64 g/mol. Its IUPAC name is benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate
PubChem CID58741546
Molecular FormulaC25H36N2O6S
Molecular Weight492.64 g/mol
Exact Mass492.23
IUPAC Namebenzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate
SMILESCc1ccc(S(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H36N2O6S/c1-22-9-11-24(12-10-22)34(29)27-14-6-16-31-18-20-32-19-17-30-15-5-13-26-25(28)33-21-23-7-3-2-4-8-23/h2-4,7-12,27H,5-6,13-21H2,1H3,(H,26,28)
InChIKeyLFWWJKHBNQHFAB-UHFFFAOYSA-N
XLogP3.36
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate
CID 59078135
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118895151
ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate
CID 167464478
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
benzyl N-[(2S,3S)-1-[3-(2-methoxyethoxy)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937546

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate?
The IUPAC name of benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate (CID 58741546) is benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate is Cc1ccc(S(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate?
The InChIKey is LFWWJKHBNQHFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O6S/c1-22-9-11-24(12-10-22)34(29)27-14-6-16-31-18-20-32-19-17-30-15-5-13-26-25(28)33-21-23-7-3-2-4-8-23/h2-4,7-12,27H,5-6,13-21H2,1H3,(H,26,28).
What are the key properties of benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate?
benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 492.64 g/mol, XLogP of 3.36, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 58741546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).