N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

C21H25N5O4S — CID 133480247

IUPACN-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCc1ccc2c(c1)nc(CNc1ccc(S(=O)(=O)N3CCCCC3)cc1[N+](=O)[O-])n2C
InChIInChI=1S/C21H25N5O4S/c1-15-6-9-19-18(12-15)23-21(24(19)2)14-22-17-8-7-16(13-20(17)26(27)28)31(29,30)25-10-4-3-5-11-25/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3
InChIKeyLSSALXHZKHSTEM-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.58
Rot. Bonds6

About N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 133480247) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID133480247
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCc1ccc2c(c1)nc(CNc1ccc(S(=O)(=O)N3CCCCC3)cc1[N+](=O)[O-])n2C
InChIInChI=1S/C21H25N5O4S/c1-15-6-9-19-18(12-15)23-21(24(19)2)14-22-17-8-7-16(13-20(17)26(27)28)31(29,30)25-10-4-3-5-11-25/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3
InChIKeyLSSALXHZKHSTEM-UHFFFAOYSA-N
XLogP3.58
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.58
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

1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone
CID 133480344
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133271890
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
CID 133480324
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 24632050
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642
4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 133342106
4,6-dimethyl-3-[(2-nitro-4-piperidin-1-ylsulfonylanilino)methyl]-1H-pyridin-2-one
CID 18095821
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
N-(2-fluoro-5-methylphenyl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 30279700
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 133480247) is N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is Cc1ccc2c(c1)nc(CNc1ccc(S(=O)(=O)N3CCCCC3)cc1[N+](=O)[O-])n2C.
What is the InChIKey of N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is LSSALXHZKHSTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-15-6-9-19-18(12-15)23-21(24(19)2)14-22-17-8-7-16(13-20(17)26(27)28)31(29,30)25-10-4-3-5-11-25/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3.
What are the key properties of N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 443.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 133480247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).