N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide

C24H22N4O5S — CID 41171401

IUPACN-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCn1c(C[C@H](NC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C24H22N4O5S/c1-27-20-11-7-6-10-18(20)25-23(27)15-19(16-8-4-3-5-9-16)26-24(29)17-12-13-22(34(2,32)33)21(14-17)28(30)31/h3-14,19H,15H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKeyIEQCLCJOWZWGDV-IBGZPJMESA-N
MW478.53 g/mol
LogP3.60
Rot. Bonds7

About N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide

N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 41171401) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide
PubChem CID41171401
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC NameN-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCn1c(C[C@H](NC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C24H22N4O5S/c1-27-20-11-7-6-10-18(20)25-23(27)15-19(16-8-4-3-5-9-16)26-24(29)17-12-13-22(34(2,32)33)21(14-17)28(30)31/h3-14,19H,15H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKeyIEQCLCJOWZWGDV-IBGZPJMESA-N
XLogP3.60
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide
CID 25388420
4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide
CID 42933537
3,5-dimethyl-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]benzamide
CID 42933546
3,4-dimethoxy-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]benzamide
CID 42933551
2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide
CID 42933542
4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
CID 112759832
N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 39025332
1-methyl-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-6-oxopyridazine-3-carboxamide
CID 42933561
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
CID 110001808
4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide
CID 96522392
4-chloro-N-(1-methylbenzimidazol-2-yl)-3-nitrobenzamide
CID 5175893
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 55457881

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide (CID 41171401) is N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide is Cn1c(C[C@H](NC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c2ccccc2)nc2ccccc21.
What is the InChIKey of N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is IEQCLCJOWZWGDV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-27-20-11-7-6-10-18(20)25-23(27)15-19(16-8-4-3-5-9-16)26-24(29)17-12-13-22(34(2,32)33)21(14-17)28(30)31/h3-14,19H,15H2,1-2H3,(H,26,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide?
N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 478.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 41171401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).