N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline

C22H25F2N5O4S — CID 98478551

IUPACN-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(N[C@H](C)c3nc4ccccc4n3C(F)F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H25F2N5O4S/c1-14-6-5-11-27(13-14)34(32,33)16-9-10-18(20(12-16)29(30)31)25-15(2)21-26-17-7-3-4-8-19(17)28(21)22(23)24/h3-4,7-10,12,14-15,22,25H,5-6,11,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyPDDDBCWLXUFQFZ-HUUCEWRRSA-N
MW493.54 g/mol
LogP4.93
Rot. Bonds7

About N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline

N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline (PubChem CID 98478551) has the molecular formula C22H25F2N5O4S and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
PubChem CID98478551
Molecular FormulaC22H25F2N5O4S
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC NameN-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(N[C@H](C)c3nc4ccccc4n3C(F)F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H25F2N5O4S/c1-14-6-5-11-27(13-14)34(32,33)16-9-10-18(20(12-16)29(30)31)25-15(2)21-26-17-7-3-4-8-19(17)28(21)22(23)24/h3-4,7-10,12,14-15,22,25H,5-6,11,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyPDDDBCWLXUFQFZ-HUUCEWRRSA-N
XLogP4.93
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.93
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'}

Analyze N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
[4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 41037889
(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
CID 98793608
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24541727
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
CID 51128464
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
CID 95765715
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
2-[1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]ethyl]phenol
CID 42950796

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline?
The IUPAC name of N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline (CID 98478551) is N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline is C[C@@H]1CCCN(S(=O)(=O)c2ccc(N[C@H](C)c3nc4ccccc4n3C(F)F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline?
The InChIKey is PDDDBCWLXUFQFZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H25F2N5O4S/c1-14-6-5-11-27(13-14)34(32,33)16-9-10-18(20(12-16)29(30)31)25-15(2)21-26-17-7-3-4-8-19(17)28(21)22(23)24/h3-4,7-10,12,14-15,22,25H,5-6,11,13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline?
N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline has a molecular weight of 493.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline is sourced from PubChem (CID 98478551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).