N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide

C18H24N2O2S — CID 97212917

IUPACN-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide
SMILESCC[C@H](NCc1ccc(NS(=O)(=O)CC)cc1)c1ccccc1
InChIInChI=1S/C18H24N2O2S/c1-3-18(16-8-6-5-7-9-16)19-14-15-10-12-17(13-11-15)20-23(21,22)4-2/h5-13,18-20H,3-4,14H2,1-2H3/t18-/m0/s1
InChIKeyBKJWJKOOFWCDQU-SFHVURJKSA-N
MW332.47 g/mol
LogP3.69
Rot. Bonds8

About N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide

N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide (PubChem CID 97212917) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide
PubChem CID97212917
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC NameN-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide
SMILESCC[C@H](NCc1ccc(NS(=O)(=O)CC)cc1)c1ccccc1
InChIInChI=1S/C18H24N2O2S/c1-3-18(16-8-6-5-7-9-16)19-14-15-10-12-17(13-11-15)20-23(21,22)4-2/h5-13,18-20H,3-4,14H2,1-2H3/t18-/m0/s1
InChIKeyBKJWJKOOFWCDQU-SFHVURJKSA-N
XLogP3.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(1-phenylpropylamino)methyl]phenyl]acetamide
CID 62049518
N-[(4-cyclopropylphenyl)methyl]-1-phenylpropan-1-amine
CID 79979602
N-(4-ethylphenyl)ethanesulfonamide
CID 896511
methyl 5-[(1-phenylpropylamino)methyl]furan-2-carboxylate
CID 62304868
N-methyl-3-[[[(1S)-1-phenylpropyl]amino]methyl]benzenesulfonamide
CID 95624419
1-phenyl-N-(pyrimidin-5-ylmethyl)propan-1-amine
CID 62759378
N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide
CID 77030088
N-[4-(2-methylpropyl)phenyl]ethanesulfonamide
CID 110776672
N-benzyl-N'-(1-phenylpropyl)ethane-1,2-diamine
CID 54807226
2-[(1-phenylpropylamino)methyl]phenol
CID 62305715
1-phenyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 62048044
N-[(1S)-1-phenylpropyl]methanesulfonamide
CID 11321835

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide (CID 97212917) is N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide is CC[C@H](NCc1ccc(NS(=O)(=O)CC)cc1)c1ccccc1.
What is the InChIKey of N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide?
The InChIKey is BKJWJKOOFWCDQU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-3-18(16-8-6-5-7-9-16)19-14-15-10-12-17(13-11-15)20-23(21,22)4-2/h5-13,18-20H,3-4,14H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide?
N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide has a molecular weight of 332.47 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 97212917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).