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

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

3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 100642222) has the molecular formula C27H25N5O4S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name	3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
PubChem CID	100642222
Molecular Formula	C27H25N5O4S2
Molecular Weight	547.66 g/mol
Exact Mass	547.13
IUPAC Name	3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILES	Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)ccc1NS(C)(=O)=O
InChI	InChI=1S/C27H25N5O4S2/c1-17-15-20(11-12-21(17)30-38(2,35)36)32-25(24(29-27(32)37)22-9-3-4-13-28-22)23-10-6-14-31(23)19-8-5-7-18(16-19)26(33)34/h3-16,24-25,30H,1-2H3,(H,29,37)(H,33,34)/t24-,25+/m1/s1
InChIKey	DXQOWVKKANJKNZ-RPBOFIJWSA-N
XLogP	4.43
TPSA	116.56 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 100642222) is 3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)ccc1NS(C)(=O)=O.

What is the InChIKey of 3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The InChIKey is DXQOWVKKANJKNZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H25N5O4S2/c1-17-15-20(11-12-21(17)30-38(2,35)36)32-25(24(29-27(32)37)22-9-3-4-13-28-22)23-10-6-14-31(23)19-8-5-7-18(16-19)26(33)34/h3-16,24-25,30H,1-2H3,(H,29,37)(H,33,34)/t24-,25+/m1/s1.

What are the key properties of 3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 547.66 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100642222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).