(2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

C30H34ClN4O7S+ — CID 87396926

About (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

(2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87396926) has the molecular formula C30H34ClN4O7S+ and a molecular weight of 630.14 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87396926
• Molecular Formula: C30H34ClN4O7S+
• Molecular Weight: 630.14 g/mol
• Exact Mass: 629.18
• IUPAC Name: (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@@H](O)C[N+]1(C)C1(c2cc(C)ccc2OC)C(=O)N(S(=O)(=O)c2ccc(N)cc2OC)c2ccc(Cl)cc21
• InChI: InChI=1S/C30H33ClN4O7S/c1-17-6-10-25(41-4)22(12-17)30(35(3)16-20(36)15-24(35)28(37)33-2)21-13-18(31)7-9-23(21)34(29(30)38)43(39,40)27-11-8-19(32)14-26(27)42-5/h6-14,20,24,36H,15-16,32H2,1-5H3/p+1/t20-,24+,30?,35?/m1/s1
• InChIKey: KYGJNRLIEWWVEZ-DFDMYNIESA-O
• XLogP: 2.55
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.14
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87396926) is (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)C[N+]1(C)C1(c2cc(C)ccc2OC)C(=O)N(S(=O)(=O)c2ccc(N)cc2OC)c2ccc(Cl)cc21.

What is the InChIKey of (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The InChIKey is KYGJNRLIEWWVEZ-DFDMYNIESA-O. The full InChI is InChI=1S/C30H33ClN4O7S/c1-17-6-10-25(41-4)22(12-17)30(35(3)16-20(36)15-24(35)28(37)33-2)21-13-18(31)7-9-23(21)34(29(30)38)43(39,40)27-11-8-19(32)14-26(27)42-5/h6-14,20,24,36H,15-16,32H2,1-5H3/p+1/t20-,24+,30?,35?/m1/s1.

What are the key properties of (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

(2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 630.14 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[1-(4-amino-2-methoxyphenyl)sulfonyl-5-chloro-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87396926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).