N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide

C22H17ClN4O3 — CID 2453446

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H17ClN4O3/c23-17-11-10-15(27(29)30)13-16(17)22(28)26-20(12-14-6-2-1-3-7-14)21-24-18-8-4-5-9-19(18)25-21/h1-11,13,20H,12H2,(H,24,25)(H,26,28)/t20-/m0/s1
InChIKeyAOALSVCWWHKTER-FQEVSTJZSA-N
MW420.86 g/mol
LogP4.84
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide (PubChem CID 2453446) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide
PubChem CID2453446
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H17ClN4O3/c23-17-11-10-15(27(29)30)13-16(17)22(28)26-20(12-14-6-2-1-3-7-14)21-24-18-8-4-5-9-19(18)25-21/h1-11,13,20H,12H2,(H,24,25)(H,26,28)/t20-/m0/s1
InChIKeyAOALSVCWWHKTER-FQEVSTJZSA-N
XLogP4.84
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide (CID 2453446) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide is O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide?
The InChIKey is AOALSVCWWHKTER-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c23-17-11-10-15(27(29)30)13-16(17)22(28)26-20(12-14-6-2-1-3-7-14)21-24-18-8-4-5-9-19(18)25-21/h1-11,13,20H,12H2,(H,24,25)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide has a molecular weight of 420.86 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 2453446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).