(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide

C18H24N2O4S2 — CID 58412567

IUPAC(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NC)cc1
InChIInChI=1S/C18H24N2O4S2/c1-5-6-12-24-14-7-9-15(10-8-14)26(22,23)20-11-13-25-18(2,3)16(20)17(21)19-4/h7-10,16H,11-13H2,1-4H3,(H,19,21)/t16-/m0/s1
InChIKeyFHDQZLAWFVHCAO-INIZCTEOSA-N
MW396.53 g/mol
LogP1.72
Rot. Bonds5

About (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide

(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide (PubChem CID 58412567) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
PubChem CID58412567
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NC)cc1
InChIInChI=1S/C18H24N2O4S2/c1-5-6-12-24-14-7-9-15(10-8-14)26(22,23)20-11-13-25-18(2,3)16(20)17(21)19-4/h7-10,16H,11-13H2,1-4H3,(H,19,21)/t16-/m0/s1
InChIKeyFHDQZLAWFVHCAO-INIZCTEOSA-N
XLogP1.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
CID 87600183
(3S,5S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2,5-trimethylthiomorpholine-3-carboxamide
CID 57093799
methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate
CID 57123135
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
CID 142651618
methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 18345631
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
CID 59050229
4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 22592903
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide?
The IUPAC name of (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide (CID 58412567) is (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide is CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NC)cc1.
What is the InChIKey of (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide?
The InChIKey is FHDQZLAWFVHCAO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-5-6-12-24-14-7-9-15(10-8-14)26(22,23)20-11-13-25-18(2,3)16(20)17(21)19-4/h7-10,16H,11-13H2,1-4H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide?
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide has a molecular weight of 396.53 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide is sourced from PubChem (CID 58412567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).