(6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide

C25H25N3O7S2 — CID 89072171

IUPAC(6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide
SMILESCc1cnc2[nH]c3c(OC[C@@H]4CN(C)OS(=O)(=O)O4)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1
InChIInChI=1S/C25H25N3O7S2/c1-15-10-21-23-20(16-4-3-5-19(11-16)36(29,30)18-6-7-18)8-9-22(24(23)27-25(21)26-12-15)33-14-17-13-28(2)35-37(31,32)34-17/h3-5,8-12,17-18H,6-7,13-14H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyUOROEUCFLPZUAC-KRWDZBQOSA-N
MW543.62 g/mol
LogP3.51
Rot. Bonds6

About (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide

(6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide (PubChem CID 89072171) has the molecular formula C25H25N3O7S2 and a molecular weight of 543.62 g/mol. Its IUPAC name is (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide.

Molecular Properties

Compound Name(6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide
PubChem CID89072171
Molecular FormulaC25H25N3O7S2
Molecular Weight543.62 g/mol
Exact Mass543.11
IUPAC Name(6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide
SMILESCc1cnc2[nH]c3c(OC[C@@H]4CN(C)OS(=O)(=O)O4)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1
InChIInChI=1S/C25H25N3O7S2/c1-15-10-21-23-20(16-4-3-5-19(11-16)36(29,30)18-6-7-18)8-9-22(24(23)27-25(21)26-12-15)33-14-17-13-28(2)35-37(31,32)34-17/h3-5,8-12,17-18H,6-7,13-14H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyUOROEUCFLPZUAC-KRWDZBQOSA-N
XLogP3.51
TPSA127.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide?
The IUPAC name of (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide (CID 89072171) is (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide.
What is the SMILES notation for (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide?
The canonical SMILES for (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide is Cc1cnc2[nH]c3c(OC[C@@H]4CN(C)OS(=O)(=O)O4)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1.
What is the InChIKey of (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide?
The InChIKey is UOROEUCFLPZUAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25N3O7S2/c1-15-10-21-23-20(16-4-3-5-19(11-16)36(29,30)18-6-7-18)8-9-22(24(23)27-25(21)26-12-15)33-14-17-13-28(2)35-37(31,32)34-17/h3-5,8-12,17-18H,6-7,13-14H2,1-2H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide?
(6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide has a molecular weight of 543.62 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxymethyl]-4-methyl-1,3,2,4-dioxathiazinane 2,2-dioxide is sourced from PubChem (CID 89072171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).