butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate

C30H60ClN3O6S — CID 19884242

IUPACbutyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCCCl)NC(=O)OCCCC
InChIInChI=1S/C30H60ClN3O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-29(35)40-27-28(34-30(36)39-24-6-4-2)26-33-41(37,38)25-21-22-31/h28,33H,3-27H2,1-2H3,(H,32,35)(H,34,36)
InChIKeyHXWLCODFCSTTNL-UHFFFAOYSA-N
MW626.35 g/mol
LogP7.42
Rot. Bonds29

About butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate

butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate (PubChem CID 19884242) has the molecular formula C30H60ClN3O6S and a molecular weight of 626.35 g/mol. Its IUPAC name is butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate
PubChem CID19884242
Molecular FormulaC30H60ClN3O6S
Molecular Weight626.35 g/mol
Exact Mass625.39
IUPAC Namebutyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCCCl)NC(=O)OCCCC
InChIInChI=1S/C30H60ClN3O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-29(35)40-27-28(34-30(36)39-24-6-4-2)26-33-41(37,38)25-21-22-31/h28,33H,3-27H2,1-2H3,(H,32,35)(H,34,36)
InChIKeyHXWLCODFCSTTNL-UHFFFAOYSA-N
XLogP7.42
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.35
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835031
[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835030
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14834937
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
undecyl N-octylcarbamate
CID 168918698
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
CID 58283700
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
chloromethyl N-decylcarbamate
CID 177224854

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate?
The IUPAC name of butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate (CID 19884242) is butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate.
What is the SMILES notation for butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate?
The canonical SMILES for butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCCCl)NC(=O)OCCCC.
What is the InChIKey of butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate?
The InChIKey is HXWLCODFCSTTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60ClN3O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-29(35)40-27-28(34-30(36)39-24-6-4-2)26-33-41(37,38)25-21-22-31/h28,33H,3-27H2,1-2H3,(H,32,35)(H,34,36).
What are the key properties of butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate?
butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate has a molecular weight of 626.35 g/mol, XLogP of 7.42, 29 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate is sourced from PubChem (CID 19884242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).