(2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide

C22H30N2O4S — CID 24678074

IUPAC(2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide
SMILESCC(OCCCNC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C22H30N2O4S/c1-17(2)21(24-29(26,27)20-13-8-5-9-14-20)22(25)23-15-10-16-28-18(3)19-11-6-4-7-12-19/h4-9,11-14,17-18,21,24H,10,15-16H2,1-3H3,(H,23,25)/t18?,21-/m0/s1
InChIKeyBFIVGNFLHIVJMC-ZYZRXSCRSA-N
MW418.56 g/mol
LogP3.27
Rot. Bonds11

About (2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide

(2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide (PubChem CID 24678074) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide
PubChem CID24678074
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide
SMILESCC(OCCCNC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C22H30N2O4S/c1-17(2)21(24-29(26,27)20-13-8-5-9-14-20)22(25)23-15-10-16-28-18(3)19-11-6-4-7-12-19/h4-9,11-14,17-18,21,24H,10,15-16H2,1-3H3,(H,23,25)/t18?,21-/m0/s1
InChIKeyBFIVGNFLHIVJMC-ZYZRXSCRSA-N
XLogP3.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-methylbutanamide
CID 24538514
(2R)-3-methyl-N-(3-propan-2-yloxypropyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111125
2-amino-2-(4-methylphenyl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 120666814
2-(diethylamino)-2-phenyl-N-[3-(1-phenylethoxy)propyl]acetamide
CID 56538597
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
2-(methylamino)-N-[3-(1-phenylethoxy)propyl]acetamide;hydrochloride
CID 119693834
2-amino-3-phenyl-N-[3-(1-phenylethoxy)propyl]propanamide;hydrochloride
CID 119273566
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
2-iodo-N-[3-(1-phenylethoxy)propyl]benzamide
CID 55483787
4-methoxy-N-[3-(1-phenylethoxy)propyl]benzamide
CID 42942710
3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide
CID 55697459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide (CID 24678074) is (2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide is CC(OCCCNC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide?
The InChIKey is BFIVGNFLHIVJMC-ZYZRXSCRSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-17(2)21(24-29(26,27)20-13-8-5-9-14-20)22(25)23-15-10-16-28-18(3)19-11-6-4-7-12-19/h4-9,11-14,17-18,21,24H,10,15-16H2,1-3H3,(H,23,25)/t18?,21-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide?
(2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide has a molecular weight of 418.56 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide is sourced from PubChem (CID 24678074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).