tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate

C18H29N5O4S — CID 44575117

IUPACtert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CN=[N+]=[N-])cc1
InChIInChI=1S/C18H29N5O4S/c1-14-8-10-16(11-9-14)28(25,26)22-15(13-21-23-19)7-5-6-12-20-17(24)27-18(2,3)4/h8-11,15,22H,5-7,12-13H2,1-4H3,(H,20,24)/t15-/m0/s1
InChIKeyDXHLJIBOHVIPMG-HNNXBMFYSA-N
MW411.53 g/mol
LogP3.65
Rot. Bonds10

About tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate

tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate (PubChem CID 44575117) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate
PubChem CID44575117
Molecular FormulaC18H29N5O4S
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC Nametert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CN=[N+]=[N-])cc1
InChIInChI=1S/C18H29N5O4S/c1-14-8-10-16(11-9-14)28(25,26)22-15(13-21-23-19)7-5-6-12-20-17(24)27-18(2,3)4/h8-11,15,22H,5-7,12-13H2,1-4H3,(H,20,24)/t15-/m0/s1
InChIKeyDXHLJIBOHVIPMG-HNNXBMFYSA-N
XLogP3.65
TPSA133.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]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

(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90826577
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257
tert-butyl N-[(5R)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 168911676
tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 170607029
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
tert-butyl N-(3-azido-2-hydroxypropyl)carbamate
CID 58981724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate (CID 44575117) is tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate is Cc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CN=[N+]=[N-])cc1.
What is the InChIKey of tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate?
The InChIKey is DXHLJIBOHVIPMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N5O4S/c1-14-8-10-16(11-9-14)28(25,26)22-15(13-21-23-19)7-5-6-12-20-17(24)27-18(2,3)4/h8-11,15,22H,5-7,12-13H2,1-4H3,(H,20,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate?
tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate has a molecular weight of 411.53 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate is sourced from PubChem (CID 44575117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).