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

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

N-[2-methoxy-4-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100628099) has the molecular formula C29H31N5O4S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[2-methoxy-4-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
PubChem CID	100628099
Molecular Formula	C29H31N5O4S2
Molecular Weight	577.73 g/mol
Exact Mass	577.18
IUPAC Name	N-[2-methoxy-4-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILES	COc1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)c(OC)c3)c2C)c1
InChI	InChI=1S/C29H31N5O4S2/c1-18-15-23(19(2)33(18)20-9-8-10-22(16-20)37-3)28-27(25-11-6-7-14-30-25)31-29(39)34(28)21-12-13-24(26(17-21)38-4)32-40(5,35)36/h6-17,27-28,32H,1-5H3,(H,31,39)/t27-,28-/m0/s1
InChIKey	UARNNQQUZUKWCF-NSOVKSMOSA-N
XLogP	5.05
TPSA	97.72 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[2-methoxy-4-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100628099) is N-[2-methoxy-4-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[2-methoxy-4-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)c(OC)c3)c2C)c1.

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

The InChIKey is UARNNQQUZUKWCF-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H31N5O4S2/c1-18-15-23(19(2)33(18)20-9-8-10-22(16-20)37-3)28-27(25-11-6-7-14-30-25)31-29(39)34(28)21-12-13-24(26(17-21)38-4)32-40(5,35)36/h6-17,27-28,32H,1-5H3,(H,31,39)/t27-,28-/m0/s1.

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

N-[2-methoxy-4-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 577.73 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100628099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).