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

C30H33N5O3S2 — CID 100627202

IUPACN-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCCc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)c(OC)c3)c2C)cc1
InChIInChI=1S/C30H33N5O3S2/c1-6-21-10-12-22(13-11-21)34-19(2)17-24(20(34)3)29-28(26-9-7-8-16-31-26)32-30(39)35(29)23-14-15-25(27(18-23)38-4)33-40(5,36)37/h7-18,28-29,33H,6H2,1-5H3,(H,32,39)/t28-,29+/m1/s1
InChIKeyJSGGVERVHYLYNU-WDYNHAJCSA-N
MW575.76 g/mol
LogP5.61
Rot. Bonds8

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

N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100627202) has the molecular formula C30H33N5O3S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID100627202
Molecular FormulaC30H33N5O3S2
Molecular Weight575.76 g/mol
Exact Mass575.20
IUPAC NameN-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCCc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)c(OC)c3)c2C)cc1
InChIInChI=1S/C30H33N5O3S2/c1-6-21-10-12-22(13-11-21)34-19(2)17-24(20(34)3)29-28(26-9-7-8-16-31-26)32-30(39)35(29)23-14-15-25(27(18-23)38-4)33-40(5,36)37/h7-18,28-29,33H,6H2,1-5H3,(H,32,39)/t28-,29+/m1/s1
InChIKeyJSGGVERVHYLYNU-WDYNHAJCSA-N
XLogP5.61
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(4R,5R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100627863
N-[4-[(4S,5R)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100628022
N-[4-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100628503
4-[3-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133207843
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
N-[4-[5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 133207821
N-[4-[(4S,5S)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100626839
N-[2-methoxy-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
CID 100626221
N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100629849
N-[2-methoxy-5-[(4R,5R)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100649685
N-[4-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 133207854
N-[4-[(4S,5R)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100627948

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100627202) is N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is CCc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)c(OC)c3)c2C)cc1.
What is the InChIKey of N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?
The InChIKey is JSGGVERVHYLYNU-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H33N5O3S2/c1-6-21-10-12-22(13-11-21)34-19(2)17-24(20(34)3)29-28(26-9-7-8-16-31-26)32-30(39)35(29)23-14-15-25(27(18-23)38-4)33-40(5,36)37/h7-18,28-29,33H,6H2,1-5H3,(H,32,39)/t28-,29+/m1/s1.
What are the key properties of N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?
N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 575.76 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100627202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).