N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine

C17H24N2O2S — CID 95176759

IUPACN-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCN(Cc1ccc(C)cc1)S(=O)(=O)N(C)[C@@H](C)C1CC1
InChIInChI=1S/C17H24N2O2S/c1-5-12-19(13-16-8-6-14(2)7-9-16)22(20,21)18(4)15(3)17-10-11-17/h1,6-9,15,17H,10-13H2,2-4H3/t15-/m0/s1
InChIKeyBBCPBNXMFFFEQZ-HNNXBMFYSA-N
MW320.46 g/mol
LogP2.41
Rot. Bonds7

About N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine

N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine (PubChem CID 95176759) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine
PubChem CID95176759
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC NameN-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCN(Cc1ccc(C)cc1)S(=O)(=O)N(C)[C@@H](C)C1CC1
InChIInChI=1S/C17H24N2O2S/c1-5-12-19(13-16-8-6-14(2)7-9-16)22(20,21)18(4)15(3)17-10-11-17/h1,6-9,15,17H,10-13H2,2-4H3/t15-/m0/s1
InChIKeyBBCPBNXMFFFEQZ-HNNXBMFYSA-N
XLogP2.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
N-benzyl-N-(dimethylsulfamoyl)prop-2-yn-1-amine
CID 13295163
1-methyl-4-[[methyl(sulfamoyl)amino]methyl]benzene
CID 43132046
N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135038237
N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine
CID 59766585
N-[(1R)-1-cyclopropylethyl]-2-fluoro-N-methylbenzenesulfonamide
CID 93042358
N-(cyclopropylmethyl)-2,4-dimethyl-N-prop-2-ynylbenzenesulfonamide
CID 113334751
3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal
CID 58052644
N-(1-cyclopropylethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326745
2-methyl-N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066750
2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284869
4-[1-cyclopropylethyl(methyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791377

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine (CID 95176759) is N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine is C#CCN(Cc1ccc(C)cc1)S(=O)(=O)N(C)[C@@H](C)C1CC1.
What is the InChIKey of N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine?
The InChIKey is BBCPBNXMFFFEQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-5-12-19(13-16-8-6-14(2)7-9-16)22(20,21)18(4)15(3)17-10-11-17/h1,6-9,15,17H,10-13H2,2-4H3/t15-/m0/s1.
What are the key properties of N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine?
N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine has a molecular weight of 320.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]-N-[(4-methylphenyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 95176759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).