(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

C20H29N3O3S2 — CID 29296315

IUPAC(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C20H29N3O3S2/c1-16(2)19(22-28(25,26)18-11-7-14-27-18)20(24)21-12-8-13-23(3)15-17-9-5-4-6-10-17/h4-7,9-11,14,16,19,22H,8,12-13,15H2,1-3H3,(H,21,24)/t19-/m0/s1
InChIKeyXTUXZAQWAMJWOP-IBGZPJMESA-N
MW423.60 g/mol
LogP2.69
Rot. Bonds11

About (2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 29296315) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID29296315
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC Name(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C20H29N3O3S2/c1-16(2)19(22-28(25,26)18-11-7-14-27-18)20(24)21-12-8-13-23(3)15-17-9-5-4-6-10-17/h4-7,9-11,14,16,19,22H,8,12-13,15H2,1-3H3,(H,21,24)/t19-/m0/s1
InChIKeyXTUXZAQWAMJWOP-IBGZPJMESA-N
XLogP2.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(4-phenylbutyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 24563572
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 92712117
(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
(2R)-3-methyl-N-(3-propan-2-yloxypropyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111125
(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide
CID 92712119
3-methyl-N-(pyridin-3-ylmethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965295
(2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41228343
N-benzhydryl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999909
N-(3-ethylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999915
N-(4-fluorophenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965305

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 29296315) is (2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCCN(C)Cc1ccccc1.
What is the InChIKey of (2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is XTUXZAQWAMJWOP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-16(2)19(22-28(25,26)18-11-7-14-27-18)20(24)21-12-8-13-23(3)15-17-9-5-4-6-10-17/h4-7,9-11,14,16,19,22H,8,12-13,15H2,1-3H3,(H,21,24)/t19-/m0/s1.
What are the key properties of (2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 423.60 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 29296315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).