(2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide

C20H29N3O3S — CID 8512183

IUPAC(2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](NCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H29N3O3S/c1-13(19(24)23-17-2-4-18(5-3-17)27(21,25)26)22-12-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,13-16,22H,6-12H2,1H3,(H,23,24)(H2,21,25,26)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyNLOULGGMAYWCKY-IVKJLDKCSA-N
MW391.54 g/mol
LogP2.47
Rot. Bonds6

About (2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide

(2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide (PubChem CID 8512183) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide
PubChem CID8512183
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](NCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H29N3O3S/c1-13(19(24)23-17-2-4-18(5-3-17)27(21,25)26)22-12-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,13-16,22H,6-12H2,1H3,(H,23,24)(H2,21,25,26)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyNLOULGGMAYWCKY-IVKJLDKCSA-N
XLogP2.47
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide
CID 8512129
(2R)-N-(4-sulfamoylphenyl)-2-[(4-sulfamoylphenyl)methylamino]propanamide
CID 2455935
1-[1-(1-adamantyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 19651629
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(4-sulfamoylphenyl)propanamide
CID 124549106
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577
2-methyl-3-(methylamino)-N-(4-sulfamoylphenyl)propanamide
CID 79195981
4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide
CID 9358575
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide
CID 4845099
(2R)-2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 670213
(2R)-2-amino-N-(4-sulfamoylphenyl)pentanamide
CID 107568013
2-(3,5-dimethylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912015
2-(3,4-dimethylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42911852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide (CID 8512183) is (2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide is C[C@H](NCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is NLOULGGMAYWCKY-IVKJLDKCSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-13(19(24)23-17-2-4-18(5-3-17)27(21,25)26)22-12-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,13-16,22H,6-12H2,1H3,(H,23,24)(H2,21,25,26)/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 391.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantylmethylamino)-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 8512183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).