(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride

C18H21ClFN3O3S — CID 119331442

IUPAC(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C18H20FN3O3S.ClH/c19-15-9-8-14(11-17(15)26(24,25)22-13-6-7-13)21-18(23)16(20)10-12-4-2-1-3-5-12;/h1-5,8-9,11,13,16,22H,6-7,10,20H2,(H,21,23);1H/t16-;/m0./s1
InChIKeyRQKOILRHLQBUAQ-NTISSMGPSA-N
MW413.90 g/mol
LogP2.20
Rot. Bonds7

About (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride

(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride (PubChem CID 119331442) has the molecular formula C18H21ClFN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride
PubChem CID119331442
Molecular FormulaC18H21ClFN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.10
IUPAC Name(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C18H20FN3O3S.ClH/c19-15-9-8-14(11-17(15)26(24,25)22-13-6-7-13)21-18(23)16(20)10-12-4-2-1-3-5-12;/h1-5,8-9,11,13,16,22H,6-7,10,20H2,(H,21,23);1H/t16-;/m0./s1
InChIKeyRQKOILRHLQBUAQ-NTISSMGPSA-N
XLogP2.20
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(4-fluoro-3-methylphenyl)-3-phenylpropanamide
CID 78917568
N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
CID 119282882
2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-2-methylpropanamide;hydrochloride
CID 119331434
N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 119282883
4-[(2-amino-3-phenylpropanoyl)amino]-N-cyclopropylbenzamide;hydrochloride
CID 119276041
(2S)-2-amino-N-[4-(cyclopropylmethylsulfamoyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119287752
(2S)-2-amino-N-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-phenylpropanamide
CID 119332400
(2S)-2-amino-N-(3-fluorophenyl)-3-phenylpropanamide
CID 22691298
2-amino-N-(3,5-difluorophenyl)-3-phenylpropanamide
CID 24703610
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]cyclopropanecarboxamide
CID 119276864
1-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119331454
2-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-phenylpropanamide
CID 119263742

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride (CID 119331442) is (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is RQKOILRHLQBUAQ-NTISSMGPSA-N. The full InChI is InChI=1S/C18H20FN3O3S.ClH/c19-15-9-8-14(11-17(15)26(24,25)22-13-6-7-13)21-18(23)16(20)10-12-4-2-1-3-5-12;/h1-5,8-9,11,13,16,22H,6-7,10,20H2,(H,21,23);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 413.90 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119331442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).