N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide

C16H28N2O2S — CID 106062418

IUPACN-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NC(C)Cc1ccccc1
InChIInChI=1S/C16H28N2O2S/c1-14(2)17-11-7-8-12-21(19,20)18-15(3)13-16-9-5-4-6-10-16/h4-6,9-10,14-15,17-18H,7-8,11-13H2,1-3H3
InChIKeyPRCOXMLIOWEBPH-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.32
Rot. Bonds10

About N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide

N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106062418) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106062418
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NC(C)Cc1ccccc1
InChIInChI=1S/C16H28N2O2S/c1-14(2)17-11-7-8-12-21(19,20)18-15(3)13-16-9-5-4-6-10-16/h4-6,9-10,14-15,17-18H,7-8,11-13H2,1-3H3
InChIKeyPRCOXMLIOWEBPH-UHFFFAOYSA-N
XLogP2.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.32
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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Related Compounds

N-(2-phenylethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106060179
1-bromo-N-(1-phenylpropan-2-yl)methanesulfonamide
CID 83085970
N-[1-(4-fluorophenyl)propan-2-yl]-4-(methylamino)butane-1-sulfonamide
CID 106062305
N-[(2R)-1-phenylpropan-2-yl]-N'-[(2S)-1-phenylpropan-2-yl]nonane-1,9-diamine
CID 7272117
N-(4-methylpentan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972724
4-(ethylamino)-N-[1-(4-fluorophenyl)propan-2-yl]butane-1-sulfonamide
CID 106062304
5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 103250470
3-(propan-2-ylamino)-N-(1-thiophen-2-ylethyl)propane-1-sulfonamide
CID 54972175
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482
1-(4-aminophenyl)-N-(1-phenylpropan-2-yl)methanesulfonamide
CID 63012782
3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide
CID 62997355
N-(1-phenylpropan-2-yl)hexan-1-amine
CID 10998534

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106062418) is N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide is CC(C)NCCCCS(=O)(=O)NC(C)Cc1ccccc1.
What is the InChIKey of N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is PRCOXMLIOWEBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-14(2)17-11-7-8-12-21(19,20)18-15(3)13-16-9-5-4-6-10-16/h4-6,9-10,14-15,17-18H,7-8,11-13H2,1-3H3.
What are the key properties of N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106062418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).