(2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide

C20H25N3O7S2 — CID 24540294

IUPAC(2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIInChI=1S/C20H25N3O7S2/c1-14(22-31(26,27)16-7-5-15(30-2)6-8-16)20(25)21-18-13-17(9-10-19(18)24)32(28,29)23-11-3-4-12-23/h5-10,13-14,22,24H,3-4,11-12H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyWPMOKFCMUCBVJN-AWEZNQCLSA-N
MW483.57 g/mol
LogP1.49
Rot. Bonds8

About (2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide

(2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide (PubChem CID 24540294) has the molecular formula C20H25N3O7S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
PubChem CID24540294
Molecular FormulaC20H25N3O7S2
Molecular Weight483.57 g/mol
Exact Mass483.11
IUPAC Name(2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIInChI=1S/C20H25N3O7S2/c1-14(22-31(26,27)16-7-5-15(30-2)6-8-16)20(25)21-18-13-17(9-10-19(18)24)32(28,29)23-11-3-4-12-23/h5-10,13-14,22,24H,3-4,11-12H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyWPMOKFCMUCBVJN-AWEZNQCLSA-N
XLogP1.49
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3,5-dimethoxybenzamide
CID 27672633
(2S)-N-(3-chloro-2-methylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 2224879
(2R)-N-(2,5-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7473389
(2S)-N-(2,5-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7473390
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
2-[(4-methoxyphenyl)sulfonylamino]-N-phenylpropanamide
CID 2980013
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea
CID 42993075
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)propanamide
CID 24543222
3-amino-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 120872676
(2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51959331
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methoxyphenyl)propanamide
CID 55370121
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide (CID 24540294) is (2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1.
What is the InChIKey of (2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The InChIKey is WPMOKFCMUCBVJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O7S2/c1-14(22-31(26,27)16-7-5-15(30-2)6-8-16)20(25)21-18-13-17(9-10-19(18)24)32(28,29)23-11-3-4-12-23/h5-10,13-14,22,24H,3-4,11-12H2,1-2H3,(H,21,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
(2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide has a molecular weight of 483.57 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 24540294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).