3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C29H29N5O4S2 — CID 100639808

IUPAC3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)ccc1NS(C)(=O)=O
InChIInChI=1S/C29H29N5O4S2/c1-17-14-22(11-12-24(17)32-40(4,37)38)34-27(26(31-29(34)39)25-10-5-6-13-30-25)23-15-18(2)33(19(23)3)21-9-7-8-20(16-21)28(35)36/h5-16,26-27,32H,1-4H3,(H,31,39)(H,35,36)/t26-,27-/m0/s1
InChIKeyQPWNSBGGESYVOU-SVBPBHIXSA-N
MW575.72 g/mol
LogP5.04
Rot. Bonds7

About 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 100639808) has the molecular formula C29H29N5O4S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID100639808
Molecular FormulaC29H29N5O4S2
Molecular Weight575.72 g/mol
Exact Mass575.17
IUPAC Name3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)ccc1NS(C)(=O)=O
InChIInChI=1S/C29H29N5O4S2/c1-17-14-22(11-12-24(17)32-40(4,37)38)34-27(26(31-29(34)39)25-10-5-6-13-30-25)23-15-18(2)33(19(23)3)21-9-7-8-20(16-21)28(35)36/h5-16,26-27,32H,1-4H3,(H,31,39)(H,35,36)/t26-,27-/m0/s1
InChIKeyQPWNSBGGESYVOU-SVBPBHIXSA-N
XLogP5.04
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133208092
3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100615449
N-[4-[(4S,5S)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100635714
N-[4-[(4R,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100635726
N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100639527
N-[4-[(4R,5S)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100640371
4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133207843
3-[3-[3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133224332
N-[4-[5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133207956
N-[4-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133208032
N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100640441
3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100642222

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 100639808) is 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)ccc1NS(C)(=O)=O.
What is the InChIKey of 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is QPWNSBGGESYVOU-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H29N5O4S2/c1-17-14-22(11-12-24(17)32-40(4,37)38)34-27(26(31-29(34)39)25-10-5-6-13-30-25)23-15-18(2)33(19(23)3)21-9-7-8-20(16-21)28(35)36/h5-16,26-27,32H,1-4H3,(H,31,39)(H,35,36)/t26-,27-/m0/s1.
What are the key properties of 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 575.72 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S,5R)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100639808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).