(2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

C25H31N5O4S — CID 40882761

IUPAC(2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C25H31N5O4S/c1-20(28(2)17-22-16-26-29(19-22)18-21-7-4-3-5-8-21)25(31)27-23-9-6-10-24(15-23)35(32,33)30-11-13-34-14-12-30/h3-10,15-16,19-20H,11-14,17-18H2,1-2H3,(H,27,31)/t20-/m0/s1
InChIKeyDRLGGVUJQZXXLO-FQEVSTJZSA-N
MW497.62 g/mol
LogP2.41
Rot. Bonds9

About (2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

(2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 40882761) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is (2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID40882761
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name(2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C25H31N5O4S/c1-20(28(2)17-22-16-26-29(19-22)18-21-7-4-3-5-8-21)25(31)27-23-9-6-10-24(15-23)35(32,33)30-11-13-34-14-12-30/h3-10,15-16,19-20H,11-14,17-18H2,1-2H3,(H,27,31)/t20-/m0/s1
InChIKeyDRLGGVUJQZXXLO-FQEVSTJZSA-N
XLogP2.41
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 41136048
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one
CID 40810316
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]propanamide
CID 45355654
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-phenylpentanamide
CID 7758976
4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine
CID 47012655
(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 8863476
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)pentanamide
CID 119262364
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 43029497
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 19680416
2-[methyl(3-phenoxypropyl)amino]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 55680404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (CID 40882761) is (2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cnn(Cc2ccccc2)c1.
What is the InChIKey of (2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is DRLGGVUJQZXXLO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-20(28(2)17-22-16-26-29(19-22)18-21-7-4-3-5-8-21)25(31)27-23-9-6-10-24(15-23)35(32,33)30-11-13-34-14-12-30/h3-10,15-16,19-20H,11-14,17-18H2,1-2H3,(H,27,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
(2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 497.62 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 40882761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).