N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline

C18H20N4O4S — CID 25491273

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC(C)[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C18H20N4O4S/c1-11(2)17(18-20-13-6-4-5-7-14(13)21-18)19-15-9-8-12(27(3,25)26)10-16(15)22(23)24/h4-11,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyUSQQEUPBEOCZDB-KRWDZBQOSA-N
MW388.45 g/mol
LogP3.68
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 25491273) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID25491273
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC(C)[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C18H20N4O4S/c1-11(2)17(18-20-13-6-4-5-7-14(13)21-18)19-15-9-8-12(27(3,25)26)10-16(15)22(23)24/h4-11,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyUSQQEUPBEOCZDB-KRWDZBQOSA-N
XLogP3.68
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylpropyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline (CID 25491273) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline is CC(C)[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is USQQEUPBEOCZDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-11(2)17(18-20-13-6-4-5-7-14(13)21-18)19-15-9-8-12(27(3,25)26)10-16(15)22(23)24/h4-11,17,19H,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 388.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 25491273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).