benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate

C21H26N4O4S — CID 46882015

IUPACbenzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate
SMILESNC(N)=NCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H26N4O4S/c22-20(23)24-14-7-10-18(13-15-30(27,28)19-11-5-2-6-12-19)25-21(26)29-16-17-8-3-1-4-9-17/h1-6,8-9,11-13,15,18H,7,10,14,16H2,(H,25,26)(H4,22,23,24)/b15-13+/t18-/m0/s1
InChIKeyBIGBADKFHAJMCP-DUVHGLKDSA-N
MW430.53 g/mol
LogP2.32
Rot. Bonds10

About benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate

benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate (PubChem CID 46882015) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate
PubChem CID46882015
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Namebenzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate
SMILESNC(N)=NCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H26N4O4S/c22-20(23)24-14-7-10-18(13-15-30(27,28)19-11-5-2-6-12-19)25-21(26)29-16-17-8-3-1-4-9-17/h1-6,8-9,11-13,15,18H,7,10,14,16H2,(H,25,26)(H4,22,23,24)/b15-13+/t18-/m0/s1
InChIKeyBIGBADKFHAJMCP-DUVHGLKDSA-N
XLogP2.32
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate?
The IUPAC name of benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate (CID 46882015) is benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate?
The canonical SMILES for benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate is NC(N)=NCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate?
The InChIKey is BIGBADKFHAJMCP-DUVHGLKDSA-N. The full InChI is InChI=1S/C21H26N4O4S/c22-20(23)24-14-7-10-18(13-15-30(27,28)19-11-5-2-6-12-19)25-21(26)29-16-17-8-3-1-4-9-17/h1-6,8-9,11-13,15,18H,7,10,14,16H2,(H,25,26)(H4,22,23,24)/b15-13+/t18-/m0/s1.
What are the key properties of benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate?
benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate has a molecular weight of 430.53 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,3S)-1-(benzenesulfonyl)-6-(diaminomethylideneamino)hex-1-en-3-yl]carbamate is sourced from PubChem (CID 46882015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).