benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate

C24H26N4O5S — CID 143593021

IUPACbenzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C24H26N4O5S/c25-34(30,31)26-15-7-6-12-20(27-24(29)32-16-17-8-2-1-3-9-17)23-28-22-19-11-5-4-10-18(19)13-14-21(22)33-23/h1-5,8-11,13-14,20,26H,6-7,12,15-16H2,(H,27,29)(H2,25,30,31)/t20-/m0/s1
InChIKeyLSHUNHGPGCAFRD-FQEVSTJZSA-N
MW482.56 g/mol
LogP3.91
Rot. Bonds10

About benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate

benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 143593021) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate
PubChem CID143593021
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Namebenzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C24H26N4O5S/c25-34(30,31)26-15-7-6-12-20(27-24(29)32-16-17-8-2-1-3-9-17)23-28-22-19-11-5-4-10-18(19)13-14-21(22)33-23/h1-5,8-11,13-14,20,26H,6-7,12,15-16H2,(H,27,29)(H2,25,30,31)/t20-/m0/s1
InChIKeyLSHUNHGPGCAFRD-FQEVSTJZSA-N
XLogP3.91
TPSA136.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-(phenacylamino)-5-(sulfamoylamino)pentyl]benzo[e][1,3]benzoxazole
CID 59028982
benzyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 59028888
benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 71148025
benzyl N-[(1S)-1-(1-methyl-5-phenyl-1,2,4-triazol-3-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217398
benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217286
benzyl N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432826
benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 25217285
benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432825
benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 143593118
benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028941
benzyl N-[1-[(6-methoxyquinolin-8-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 74430725
benzyl N-[1-(4-oxo-3,1-benzoxazin-2-yl)-2-phenylethyl]carbamate
CID 100978788

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate (CID 143593021) is benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2c(ccc3ccccc32)o1.
What is the InChIKey of benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is LSHUNHGPGCAFRD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O5S/c25-34(30,31)26-15-7-6-12-20(27-24(29)32-16-17-8-2-1-3-9-17)23-28-22-19-11-5-4-10-18(19)13-14-21(22)33-23/h1-5,8-11,13-14,20,26H,6-7,12,15-16H2,(H,27,29)(H2,25,30,31)/t20-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 482.56 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 143593021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).