trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide

C16H19N3O3S — CID 87700330

IUPACtrans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@H]1CCCC[C@@H]1C(S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O3S/c17-9-10-18-16(20)14-4-2-1-3-13(14)15(23)11-5-7-12(8-6-11)19(21)22/h5-8,13-15,23H,1-4,10H2,(H,18,20)/t13-,14-,15?/m0/s1
InChIKeyLPDSVJMKHGLWOE-ZYOSVBKOSA-N
MW333.41 g/mol
LogP3.01
Rot. Bonds5

About trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide

trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 87700330) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID87700330
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nametrans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@H]1CCCC[C@@H]1C(S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O3S/c17-9-10-18-16(20)14-4-2-1-3-13(14)15(23)11-5-7-12(8-6-11)19(21)22/h5-8,13-15,23H,1-4,10H2,(H,18,20)/t13-,14-,15?/m0/s1
InChIKeyLPDSVJMKHGLWOE-ZYOSVBKOSA-N
XLogP3.01
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide (CID 87700330) is trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@H]1CCCC[C@@H]1C(S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is LPDSVJMKHGLWOE-ZYOSVBKOSA-N. The full InChI is InChI=1S/C16H19N3O3S/c17-9-10-18-16(20)14-4-2-1-3-13(14)15(23)11-5-7-12(8-6-11)19(21)22/h5-8,13-15,23H,1-4,10H2,(H,18,20)/t13-,14-,15?/m0/s1.
What are the key properties of trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide?
trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87700330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).