benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate

C21H26N6O4S — CID 25217288

IUPACbenzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H26N6O4S/c22-32(29,30)23-14-8-7-13-18(24-21(28)31-15-16-9-3-1-4-10-16)20-25-19(26-27-20)17-11-5-2-6-12-17/h1-6,9-12,18,23H,7-8,13-15H2,(H,24,28)(H2,22,29,30)(H,25,26,27)/t18-/m0/s1
InChIKeyKSFFSTIZKRNJJP-SFHVURJKSA-N
MW458.54 g/mol
LogP2.40
Rot. Bonds11

About benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate

benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 25217288) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
PubChem CID25217288
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Namebenzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H26N6O4S/c22-32(29,30)23-14-8-7-13-18(24-21(28)31-15-16-9-3-1-4-10-16)20-25-19(26-27-20)17-11-5-2-6-12-17/h1-6,9-12,18,23H,7-8,13-15H2,(H,24,28)(H2,22,29,30)(H,25,26,27)/t18-/m0/s1
InChIKeyKSFFSTIZKRNJJP-SFHVURJKSA-N
XLogP2.40
TPSA152.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate (CID 25217288) is benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is KSFFSTIZKRNJJP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N6O4S/c22-32(29,30)23-14-8-7-13-18(24-21(28)31-15-16-9-3-1-4-10-16)20-25-19(26-27-20)17-11-5-2-6-12-17/h1-6,9-12,18,23H,7-8,13-15H2,(H,24,28)(H2,22,29,30)(H,25,26,27)/t18-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 458.54 g/mol, XLogP of 2.40, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 25217288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).