2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide

C16H18N2O6S2 — CID 97002285

IUPAC2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N[C@H](CS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H18N2O6S2/c1-12-15(18(19)20)9-6-10-16(12)26(23,24)17-14(11-25(2,21)22)13-7-4-3-5-8-13/h3-10,14,17H,11H2,1-2H3/t14-/m1/s1
InChIKeyDOWLZVRUAUSYCU-CQSZACIVSA-N
MW398.46 g/mol
LogP1.97
Rot. Bonds7

About 2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide

2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide (PubChem CID 97002285) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide
PubChem CID97002285
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC Name2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N[C@H](CS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H18N2O6S2/c1-12-15(18(19)20)9-6-10-16(12)26(23,24)17-14(11-25(2,21)22)13-7-4-3-5-8-13/h3-10,14,17H,11H2,1-2H3/t14-/m1/s1
InChIKeyDOWLZVRUAUSYCU-CQSZACIVSA-N
XLogP1.97
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.97
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 2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide (CID 97002285) is 2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N[C@H](CS(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide?
The InChIKey is DOWLZVRUAUSYCU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-12-15(18(19)20)9-6-10-16(12)26(23,24)17-14(11-25(2,21)22)13-7-4-3-5-8-13/h3-10,14,17H,11H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide?
2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide has a molecular weight of 398.46 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 97002285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).