(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide

C19H29N3O7S2 — CID 10600645

IUPAC(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C19H29N3O7S2/c1-2-3-10-29-16-4-6-17(7-5-16)31(27,28)22-14-15(13-18(22)19(23)20-24)21-8-11-30(25,26)12-9-21/h4-7,15,18,24H,2-3,8-14H2,1H3,(H,20,23)/t15-,18+/m0/s1
InChIKeyHPIJZAVGIHKGTA-MAUKXSAKSA-N
MW475.59 g/mol
LogP0.23
Rot. Bonds8

About (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide

(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide (PubChem CID 10600645) has the molecular formula C19H29N3O7S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide
PubChem CID10600645
Molecular FormulaC19H29N3O7S2
Molecular Weight475.59 g/mol
Exact Mass475.14
IUPAC Name(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C19H29N3O7S2/c1-2-3-10-29-16-4-6-17(7-5-16)31(27,28)22-14-15(13-18(22)19(23)20-24)21-8-11-30(25,26)12-9-21/h4-7,15,18,24H,2-3,8-14H2,1H3,(H,20,23)/t15-,18+/m0/s1
InChIKeyHPIJZAVGIHKGTA-MAUKXSAKSA-N
XLogP0.23
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide (CID 10600645) is (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide is CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide?
The InChIKey is HPIJZAVGIHKGTA-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H29N3O7S2/c1-2-3-10-29-16-4-6-17(7-5-16)31(27,28)22-14-15(13-18(22)19(23)20-24)21-8-11-30(25,26)12-9-21/h4-7,15,18,24H,2-3,8-14H2,1H3,(H,20,23)/t15-,18+/m0/s1.
What are the key properties of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide?
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 10600645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).