(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide

C16H25N3O7S2 — CID 5287415

IUPAC(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
InChIKeyULDXUWXTVRRUND-SWLSCSKDSA-N
MW435.52 g/mol
LogP0.05
Rot. Bonds9

About (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide

(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide (PubChem CID 5287415) has the molecular formula C16H25N3O7S2 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide
PubChem CID5287415
Molecular FormulaC16H25N3O7S2
Molecular Weight435.52 g/mol
Exact Mass435.11
IUPAC Name(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
InChIKeyULDXUWXTVRRUND-SWLSCSKDSA-N
XLogP0.05
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide (CID 5287415) is (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide is CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide?
The InChIKey is ULDXUWXTVRRUND-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1.
What are the key properties of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide?
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide is sourced from PubChem (CID 5287415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).