(2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide

C24H29N3O3S — CID 10048854

IUPAC(2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide
SMILESCC(C)N(C)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H29N3O3S/c1-17(2)27(3)24(28)23(14-18-8-10-19(16-25)11-9-18)26-31(29,30)22-13-12-20-6-4-5-7-21(20)15-22/h4-13,15,17,23,26H,14,16,25H2,1-3H3/t23-/m0/s1
InChIKeyPBLPUDJCDQGVPM-QHCPKHFHSA-N
MW439.58 g/mol
LogP3.05
Rot. Bonds8

About (2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide

(2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide (PubChem CID 10048854) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is (2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide
PubChem CID10048854
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name(2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide
SMILESCC(C)N(C)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H29N3O3S/c1-17(2)27(3)24(28)23(14-18-8-10-19(16-25)11-9-18)26-31(29,30)22-13-12-20-6-4-5-7-21(20)15-22/h4-13,15,17,23,26H,14,16,25H2,1-3H3/t23-/m0/s1
InChIKeyPBLPUDJCDQGVPM-QHCPKHFHSA-N
XLogP3.05
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide (CID 10048854) is (2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide is CC(C)N(C)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide?
The InChIKey is PBLPUDJCDQGVPM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-17(2)27(3)24(28)23(14-18-8-10-19(16-25)11-9-18)26-31(29,30)22-13-12-20-6-4-5-7-21(20)15-22/h4-13,15,17,23,26H,14,16,25H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide?
(2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide has a molecular weight of 439.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(aminomethyl)phenyl]-N-methyl-2-(naphthalen-2-ylsulfonylamino)-N-propan-2-ylpropanamide is sourced from PubChem (CID 10048854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).