[(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate

C16H18ClN3O3S2 — CID 145095146

IUPAC[(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate
SMILESC[C@H](COC(=O)Nc1ccc(CCl)cc1)SSc1ccc(NO)nc1
InChIInChI=1S/C16H18ClN3O3S2/c1-11(24-25-14-6-7-15(20-22)18-9-14)10-23-16(21)19-13-4-2-12(8-17)3-5-13/h2-7,9,11,22H,8,10H2,1H3,(H,18,20)(H,19,21)/t11-/m1/s1
InChIKeyVHSFKAYTCXFHAZ-LLVKDONJSA-N
MW399.93 g/mol
LogP5.00
Rot. Bonds8

About [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate

[(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate (PubChem CID 145095146) has the molecular formula C16H18ClN3O3S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate
PubChem CID145095146
Molecular FormulaC16H18ClN3O3S2
Molecular Weight399.93 g/mol
Exact Mass399.05
IUPAC Name[(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate
SMILESC[C@H](COC(=O)Nc1ccc(CCl)cc1)SSc1ccc(NO)nc1
InChIInChI=1S/C16H18ClN3O3S2/c1-11(24-25-14-6-7-15(20-22)18-9-14)10-23-16(21)19-13-4-2-12(8-17)3-5-13/h2-7,9,11,22H,8,10H2,1H3,(H,18,20)(H,19,21)/t11-/m1/s1
InChIKeyVHSFKAYTCXFHAZ-LLVKDONJSA-N
XLogP5.00
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]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

2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 121378935
2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate
CID 129070867
[(2R)-2-methylsulfanylpropyl] N-(4-fluorophenyl)carbamate
CID 137477163
ethyl N-[6-(propan-2-ylamino)-3-pyridinyl]carbamate
CID 115268615
2-methylpropyl N-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]carbamate
CID 18877627
N-[4-(chloromethyl)phenyl]-2-propan-2-yloxyacetamide
CID 112604074
2-methylpropyl N-[4-(2-amino-2-sulfanylideneethyl)phenyl]carbamate
CID 62302077
[(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate
CID 125485467
1-[4-(chloromethyl)phenyl]-3-phenylurea
CID 15895595
[(2S)-2-methylbutyl] N-(6-bromo-3-pyridinyl)carbamate
CID 155739115
ethyl N-[6-(1-phenylethylamino)-3-pyridinyl]carbamate
CID 113011907
methyl N-[6-[(4-chlorophenyl)methylamino]-3-pyridinyl]carbamate
CID 113012316

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate?
The IUPAC name of [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate (CID 145095146) is [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate.
What is the SMILES notation for [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate?
The canonical SMILES for [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate is C[C@H](COC(=O)Nc1ccc(CCl)cc1)SSc1ccc(NO)nc1.
What is the InChIKey of [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate?
The InChIKey is VHSFKAYTCXFHAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18ClN3O3S2/c1-11(24-25-14-6-7-15(20-22)18-9-14)10-23-16(21)19-13-4-2-12(8-17)3-5-13/h2-7,9,11,22H,8,10H2,1H3,(H,18,20)(H,19,21)/t11-/m1/s1.
What are the key properties of [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate?
[(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate has a molecular weight of 399.93 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate is sourced from PubChem (CID 145095146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).