N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide

C27H31N3O5S — CID 142424340

IUPACN-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cccc(N[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2OC)c1
InChIInChI=1S/C27H31N3O5S/c1-18-12-13-19(2)22(14-18)27(31)30-16-23(25(17-30)35-4)28-20-8-7-9-21(15-20)29-36(32,33)26-11-6-5-10-24(26)34-3/h5-15,23,25,28-29H,16-17H2,1-4H3/t23-,25-/m1/s1
InChIKeyYAVMMESAPWLYHC-ILBGXUMGSA-N
MW509.63 g/mol
LogP4.06
Rot. Bonds8

About N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide

N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide (PubChem CID 142424340) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide
PubChem CID142424340
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC NameN-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cccc(N[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2OC)c1
InChIInChI=1S/C27H31N3O5S/c1-18-12-13-19(2)22(14-18)27(31)30-16-23(25(17-30)35-4)28-20-8-7-9-21(15-20)29-36(32,33)26-11-6-5-10-24(26)34-3/h5-15,23,25,28-29H,16-17H2,1-4H3/t23-,25-/m1/s1
InChIKeyYAVMMESAPWLYHC-ILBGXUMGSA-N
XLogP4.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 155386452
N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide
CID 142424350
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
[3-(3-bromoanilino)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 155386512
N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 155386516
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 142424388
N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 150535568
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
CID 166686700
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-2-methoxybenzenesulfonamide
CID 25152522
(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
CID 166686648

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide (CID 142424340) is N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1cccc(N[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2OC)c1.
What is the InChIKey of N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide?
The InChIKey is YAVMMESAPWLYHC-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-18-12-13-19(2)22(14-18)27(31)30-16-23(25(17-30)35-4)28-20-8-7-9-21(15-20)29-36(32,33)26-11-6-5-10-24(26)34-3/h5-15,23,25,28-29H,16-17H2,1-4H3/t23-,25-/m1/s1.
What are the key properties of N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide?
N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide has a molecular weight of 509.63 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 142424340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).