N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide

C17H20ClNO4S2 — CID 9184485

IUPACN-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NC[C@@H](c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20ClNO4S2/c18-12-7-13-24(20,21)19-14-17(15-8-3-1-4-9-15)25(22,23)16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14H2/t17-/m0/s1
InChIKeyXPLSKIYTGXJISK-KRWDZBQOSA-N
MW401.94 g/mol
LogP2.75
Rot. Bonds9

About N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide

N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide (PubChem CID 9184485) has the molecular formula C17H20ClNO4S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide
PubChem CID9184485
Molecular FormulaC17H20ClNO4S2
Molecular Weight401.94 g/mol
Exact Mass401.05
IUPAC NameN-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NC[C@@H](c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20ClNO4S2/c18-12-7-13-24(20,21)19-14-17(15-8-3-1-4-9-15)25(22,23)16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14H2/t17-/m0/s1
InChIKeyXPLSKIYTGXJISK-KRWDZBQOSA-N
XLogP2.75
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]propane-1-sulfonamide
CID 9159185
N-[(2R)-2-(4-chlorophenyl)sulfonyl-2-pyridin-3-ylethyl]-3-phenylpropane-1-sulfonamide
CID 42272396
N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]ethanesulfonamide
CID 9153010
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 9156197
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]propane-1-sulfonamide
CID 107863619
N-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-phenylpropane-1-sulfonamide
CID 21007747
N-[2-(4-chlorophenyl)sulfonyl-2-pyridin-3-ylethyl]-2-phenylethanesulfonamide
CID 21002129
(2R)-2-(benzenesulfonyl)-2-phenylethanamine
CID 9161755
N-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 9154520
3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide
CID 43654108
2-(4-fluorophenyl)sulfonyl-N-(methylsulfamoyl)-2-phenylethanamine
CID 110633347
N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-phenylpropanamide
CID 9184966

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide?
The IUPAC name of N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide (CID 9184485) is N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide.
What is the SMILES notation for N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide?
The canonical SMILES for N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide is O=S(=O)(CCCCl)NC[C@@H](c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide?
The InChIKey is XPLSKIYTGXJISK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20ClNO4S2/c18-12-7-13-24(20,21)19-14-17(15-8-3-1-4-9-15)25(22,23)16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14H2/t17-/m0/s1.
What are the key properties of N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide?
N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide has a molecular weight of 401.94 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-3-chloropropane-1-sulfonamide is sourced from PubChem (CID 9184485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).