[(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium

C23H26N3O3S+ — CID 9391984

IUPAC[(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium
SMILESCc1ccc([C@@H]([NH2+][C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H25N3O3S/c1-16-8-10-19(11-9-16)22(18-6-4-3-5-7-18)25-17(2)23(27)26-20-12-14-21(15-13-20)30(24,28)29/h3-15,17,22,25H,1-2H3,(H,26,27)(H2,24,28,29)/p+1/t17-,22+/m1/s1
InChIKeyMHUDYZOKXBIYFD-VGSWGCGISA-O
MW424.55 g/mol
LogP2.32
Rot. Bonds7

About [(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium

[(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium (PubChem CID 9391984) has the molecular formula C23H26N3O3S+ and a molecular weight of 424.55 g/mol. Its IUPAC name is [(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium.

Molecular Properties

Compound Name[(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium
PubChem CID9391984
Molecular FormulaC23H26N3O3S+
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name[(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium
SMILESCc1ccc([C@@H]([NH2+][C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H25N3O3S/c1-16-8-10-19(11-9-16)22(18-6-4-3-5-7-18)25-17(2)23(27)26-20-12-14-21(15-13-20)30(24,28)29/h3-15,17,22,25H,1-2H3,(H,26,27)(H2,24,28,29)/p+1/t17-,22+/m1/s1
InChIKeyMHUDYZOKXBIYFD-VGSWGCGISA-O
XLogP2.32
TPSA105.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392111
2-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)propanamide
CID 162395521
[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640864
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9391938
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9391958
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9391970
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640171
2-(benzenesulfonyl)-N-(4-sulfamoylphenyl)propanamide
CID 164613992
(2S)-2-(4-methylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 7371830
[(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8720414
[(2R)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8720416
(2S)-2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 41095619

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium?
The IUPAC name of [(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium (CID 9391984) is [(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium.
What is the SMILES notation for [(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium?
The canonical SMILES for [(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium is Cc1ccc([C@@H]([NH2+][C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1.
What is the InChIKey of [(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium?
The InChIKey is MHUDYZOKXBIYFD-VGSWGCGISA-O. The full InChI is InChI=1S/C23H25N3O3S/c1-16-8-10-19(11-9-16)22(18-6-4-3-5-7-18)25-17(2)23(27)26-20-12-14-21(15-13-20)30(24,28)29/h3-15,17,22,25H,1-2H3,(H,26,27)(H2,24,28,29)/p+1/t17-,22+/m1/s1.
What are the key properties of [(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium?
[(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium has a molecular weight of 424.55 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium is sourced from PubChem (CID 9391984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).