N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide

C22H27FN4O5S — CID 87484455

IUPACN-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CC1CCN(C(=O)[C@@H](N)Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H27FN4O5S/c1-25(33(31,32)21-5-3-2-4-20(21)27(29)30)15-17-10-12-26(13-11-17)22(28)19(24)14-16-6-8-18(23)9-7-16/h2-9,17,19H,10-15,24H2,1H3/t19-/m0/s1
InChIKeyBJUYSCWQTCAJJW-IBGZPJMESA-N
MW478.55 g/mol
LogP2.16
Rot. Bonds8

About N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide

N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 87484455) has the molecular formula C22H27FN4O5S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID87484455
Molecular FormulaC22H27FN4O5S
Molecular Weight478.55 g/mol
Exact Mass478.17
IUPAC NameN-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CC1CCN(C(=O)[C@@H](N)Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H27FN4O5S/c1-25(33(31,32)21-5-3-2-4-20(21)27(29)30)15-17-10-12-26(13-11-17)22(28)19(24)14-16-6-8-18(23)9-7-16/h2-9,17,19H,10-15,24H2,1H3/t19-/m0/s1
InChIKeyBJUYSCWQTCAJJW-IBGZPJMESA-N
XLogP2.16
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
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-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide (CID 87484455) is N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide is CN(CC1CCN(C(=O)[C@@H](N)Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is BJUYSCWQTCAJJW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27FN4O5S/c1-25(33(31,32)21-5-3-2-4-20(21)27(29)30)15-17-10-12-26(13-11-17)22(28)19(24)14-16-6-8-18(23)9-7-16/h2-9,17,19H,10-15,24H2,1H3/t19-/m0/s1.
What are the key properties of N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 478.55 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 87484455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).