(4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one

C26H34N2O8P2S2 — CID 177389370

IUPAC(4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H](C(C)C)C(=O)OP2CCP2OC(=O)[C@H](C(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H34N2O8P2S2/c1-17(2)23-25(29)35-37(27(23)39(31,32)21-11-7-19(5)8-12-21)15-16-38-28(24(18(3)4)26(30)36-38)40(33,34)22-13-9-20(6)10-14-22/h7-14,17-18,23-24H,15-16H2,1-6H3/t23-,24-,37?,38?/m0/s1
InChIKeyULNGJLCLQUIHGV-WWAWGINJSA-N
MW628.65 g/mol
LogP4.77
Rot. Bonds9

About (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one

(4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one (PubChem CID 177389370) has the molecular formula C26H34N2O8P2S2 and a molecular weight of 628.65 g/mol. Its IUPAC name is (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one.

Molecular Properties

Compound Name(4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one
PubChem CID177389370
Molecular FormulaC26H34N2O8P2S2
Molecular Weight628.65 g/mol
Exact Mass628.12
IUPAC Name(4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H](C(C)C)C(=O)OP2CCP2OC(=O)[C@H](C(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H34N2O8P2S2/c1-17(2)23-25(29)35-37(27(23)39(31,32)21-11-7-19(5)8-12-21)15-16-38-28(24(18(3)4)26(30)36-38)40(33,34)22-13-9-20(6)10-14-22/h7-14,17-18,23-24H,15-16H2,1-6H3/t23-,24-,37?,38?/m0/s1
InChIKeyULNGJLCLQUIHGV-WWAWGINJSA-N
XLogP4.77
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.65
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one with MolForge

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Related Compounds

(4S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1,3-oxazolidin-5-one
CID 10685425
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
CID 102598880
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine
CID 100926221
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one
CID 139095732
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one
CID 139125641

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one?
The IUPAC name of (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one (CID 177389370) is (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one.
What is the SMILES notation for (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one?
The canonical SMILES for (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one is Cc1ccc(S(=O)(=O)N2[C@@H](C(C)C)C(=O)OP2CCP2OC(=O)[C@H](C(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one?
The InChIKey is ULNGJLCLQUIHGV-WWAWGINJSA-N. The full InChI is InChI=1S/C26H34N2O8P2S2/c1-17(2)23-25(29)35-37(27(23)39(31,32)21-11-7-19(5)8-12-21)15-16-38-28(24(18(3)4)26(30)36-38)40(33,34)22-13-9-20(6)10-14-22/h7-14,17-18,23-24H,15-16H2,1-6H3/t23-,24-,37?,38?/m0/s1.
What are the key properties of (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one?
(4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one has a molecular weight of 628.65 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-methylphenyl)sulfonyl-2-[2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-4-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]ethyl]-4-propan-2-yl-1,3,2-oxazaphospholidin-5-one is sourced from PubChem (CID 177389370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).