N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

About N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100651861) has the molecular formula C27H27N5O4S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
PubChem CID	100651861
Molecular Formula	C27H27N5O4S2
Molecular Weight	549.68 g/mol
Exact Mass	549.15
IUPAC Name	N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILES	COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NS(C)(=O)=O)c2)c1
InChI	InChI=1S/C27H27N5O4S2/c1-35-20-9-6-8-18(16-20)31-15-7-11-23(31)26-25(21-10-4-5-14-28-21)29-27(37)32(26)19-12-13-24(36-2)22(17-19)30-38(3,33)34/h4-17,25-26,30H,1-3H3,(H,29,37)/t25-,26+/m1/s1
InChIKey	HTXKNLMNUHNNHC-FTJBHMTQSA-N
XLogP	4.44
TPSA	97.72 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100651861) is N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NS(C)(=O)=O)c2)c1.

What is the InChIKey of N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is HTXKNLMNUHNNHC-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H27N5O4S2/c1-35-20-9-6-8-18(16-20)31-15-7-11-23(31)26-25(21-10-4-5-14-28-21)29-27(37)32(26)19-12-13-24(36-2)22(17-19)30-38(3,33)34/h4-17,25-26,30H,1-3H3,(H,29,37)/t25-,26+/m1/s1.

What are the key properties of N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 549.68 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[(4S,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100651861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).