4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide

C18H21NO6S — CID 134601762

IUPAC4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccc(CO)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C18H21NO6S/c1-17(19-26(23,24)13-5-2-11(10-20)3-6-13)8-12-4-7-15-18(12,22)14(9-17)16(21)25-15/h2-3,5-6,9,12,15,19-20,22H,4,7-8,10H2,1H3/t12?,15-,17-,18+/m1/s1
InChIKeyGDNDGDPPAHNSRO-QFQYZDGUSA-N
MW379.43 g/mol
LogP0.61
Rot. Bonds4

About 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide

4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide (PubChem CID 134601762) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
PubChem CID134601762
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccc(CO)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C18H21NO6S/c1-17(19-26(23,24)13-5-2-11(10-20)3-6-13)8-12-4-7-15-18(12,22)14(9-17)16(21)25-15/h2-3,5-6,9,12,15,19-20,22H,4,7-8,10H2,1H3/t12?,15-,17-,18+/m1/s1
InChIKeyGDNDGDPPAHNSRO-QFQYZDGUSA-N
XLogP0.61
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide with MolForge

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Related Compounds

4-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601773
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 134601775
2-chloro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 134601784
3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide
CID 134601786
2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601804
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 142370499
N-[(4R,7R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 156112208
(3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid
CID 134588216
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide
CID 134601765
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-3-methylbenzenesulfonamide
CID 134601772
4-amino-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601774
4-chloro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601777

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
The IUPAC name of 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide (CID 134601762) is 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide is C[C@]1(NS(=O)(=O)c2ccc(CO)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.
What is the InChIKey of 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
The InChIKey is GDNDGDPPAHNSRO-QFQYZDGUSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-17(19-26(23,24)13-5-2-11(10-20)3-6-13)8-12-4-7-15-18(12,22)14(9-17)16(21)25-15/h2-3,5-6,9,12,15,19-20,22H,4,7-8,10H2,1H3/t12?,15-,17-,18+/m1/s1.
What are the key properties of 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide has a molecular weight of 379.43 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide is sourced from PubChem (CID 134601762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).