(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

C19H18N4O4S2 — CID 135880626

IUPAC(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H18N4O4S2/c1-12(18(25)21-14-7-9-15(10-8-14)29(20,26)27)28-19-22-16(11-17(24)23-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,25)(H2,20,26,27)(H,22,23,24)/t12-/m0/s1
InChIKeyIMUFDTRKOHFJKS-LBPRGKRZSA-N
MW430.51 g/mol
LogP2.20
Rot. Bonds6

About (2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 135880626) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID135880626
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Name(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H18N4O4S2/c1-12(18(25)21-14-7-9-15(10-8-14)29(20,26)27)28-19-22-16(11-17(24)23-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,25)(H2,20,26,27)(H,22,23,24)/t12-/m0/s1
InChIKeyIMUFDTRKOHFJKS-LBPRGKRZSA-N
XLogP2.20
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480
(2S)-N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763787
N-(3-bromophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685473
(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 135905937
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 135552240
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136685660
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 7908438
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135667448
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 136822574
(2R)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 135763783
N-(2,5-difluorophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685519
ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136685506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 135880626) is (2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is C[C@H](Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is IMUFDTRKOHFJKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-12(18(25)21-14-7-9-15(10-8-14)29(20,26)27)28-19-22-16(11-17(24)23-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,25)(H2,20,26,27)(H,22,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 430.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 135880626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).