3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide

C24H40N2O4S2 — CID 70940300

IUPAC3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide
SMILESCCCCc1cc(O)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCC2C=CSC2)c1
InChIInChI=1S/C24H40N2O4S2/c1-5-6-8-20-13-21(27)15-23(14-20)32(29,30)26(4)17-22(28)16-25-24(2,3)11-7-9-19-10-12-31-18-19/h10,12-15,19,22,25,27-28H,5-9,11,16-18H2,1-4H3/t19?,22-/m1/s1
InChIKeyJPRMUTDCFPLWFP-AVKWCDSFSA-N
MW484.73 g/mol
LogP4.13
Rot. Bonds14

About 3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide

3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide (PubChem CID 70940300) has the molecular formula C24H40N2O4S2 and a molecular weight of 484.73 g/mol. Its IUPAC name is 3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide
PubChem CID70940300
Molecular FormulaC24H40N2O4S2
Molecular Weight484.73 g/mol
Exact Mass484.24
IUPAC Name3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide
SMILESCCCCc1cc(O)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCC2C=CSC2)c1
InChIInChI=1S/C24H40N2O4S2/c1-5-6-8-20-13-21(27)15-23(14-20)32(29,30)26(4)17-22(28)16-25-24(2,3)11-7-9-19-10-12-31-18-19/h10,12-15,19,22,25,27-28H,5-9,11,16-18H2,1-4H3/t19?,22-/m1/s1
InChIKeyJPRMUTDCFPLWFP-AVKWCDSFSA-N
XLogP4.13
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.73
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide (CID 70940300) is 3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide is CCCCc1cc(O)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCC2C=CSC2)c1.
What is the InChIKey of 3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide?
The InChIKey is JPRMUTDCFPLWFP-AVKWCDSFSA-N. The full InChI is InChI=1S/C24H40N2O4S2/c1-5-6-8-20-13-21(27)15-23(14-20)32(29,30)26(4)17-22(28)16-25-24(2,3)11-7-9-19-10-12-31-18-19/h10,12-15,19,22,25,27-28H,5-9,11,16-18H2,1-4H3/t19?,22-/m1/s1.
What are the key properties of 3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide?
3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide has a molecular weight of 484.73 g/mol, XLogP of 4.13, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-[(2R)-3-[[5-(2,3-dihydrothiophen-3-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-5-hydroxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 70940300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).