N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide

C20H27NO3S — CID 134901409

IUPACN-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide
SMILESCCCCC[C@H](O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H27NO3S/c1-3-4-6-11-19(22)20(17-9-7-5-8-10-17)21-25(23,24)18-14-12-16(2)13-15-18/h5,7-10,12-15,19-22H,3-4,6,11H2,1-2H3/t19-,20+/m0/s1
InChIKeyAYDXGRTXSPWNTP-VQTJNVASSA-N
MW361.51 g/mol
LogP3.96
Rot. Bonds9

About N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide

N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide (PubChem CID 134901409) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide
PubChem CID134901409
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC NameN-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide
SMILESCCCCC[C@H](O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H27NO3S/c1-3-4-6-11-19(22)20(17-9-7-5-8-10-17)21-25(23,24)18-14-12-16(2)13-15-18/h5,7-10,12-15,19-22H,3-4,6,11H2,1-2H3/t19-,20+/m0/s1
InChIKeyAYDXGRTXSPWNTP-VQTJNVASSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide (CID 134901409) is N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide is CCCCC[C@H](O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide?
The InChIKey is AYDXGRTXSPWNTP-VQTJNVASSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-3-4-6-11-19(22)20(17-9-7-5-8-10-17)21-25(23,24)18-14-12-16(2)13-15-18/h5,7-10,12-15,19-22H,3-4,6,11H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide?
N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide has a molecular weight of 361.51 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-hydroxy-1-phenylheptyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134901409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).