1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine

C46H58F2N8O8S2 — CID 157258305

IUPAC1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine
SMILESCCN1CCC(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC)c3)cc(F)c3c2CCC3)CC1.CCN1CCC(S(N)(=O)=O)CC1.COc1cc(-c2cc(F)c3c(c2N=C=O)CCC3)ccn1
InChIInChI=1S/C23H29FN4O4S.C16H13FN2O2.C7H16N2O2S/c1-3-28-11-8-16(9-12-28)33(30,31)27-23(29)26-22-18-6-4-5-17(18)20(24)14-19(22)15-7-10-25-21(13-15)32-2;1-21-15-7-10(5-6-18-15)13-8-14(17)11-3-2-4-12(11)16(13)19-9-20;1-2-9-5-3-7(4-6-9)12(8,10)11/h7,10,13-14,16H,3-6,8-9,11-12H2,1-2H3,(H2,26,27,29);5-8H,2-4H2,1H3;7H,2-6H2,1H3,(H2,8,10,11)
InChIKeyAXDOQYUTSUYOOW-UHFFFAOYSA-N
MW953.15 g/mol
LogP6.43
Rot. Bonds11

About 1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine

1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine (PubChem CID 157258305) has the molecular formula C46H58F2N8O8S2 and a molecular weight of 953.15 g/mol. Its IUPAC name is 1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine.

Molecular Properties

Compound Name1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine
PubChem CID157258305
Molecular FormulaC46H58F2N8O8S2
Molecular Weight953.15 g/mol
Exact Mass952.38
IUPAC Name1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine
SMILESCCN1CCC(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC)c3)cc(F)c3c2CCC3)CC1.CCN1CCC(S(N)(=O)=O)CC1.COc1cc(-c2cc(F)c3c(c2N=C=O)CCC3)ccn1
InChIInChI=1S/C23H29FN4O4S.C16H13FN2O2.C7H16N2O2S/c1-3-28-11-8-16(9-12-28)33(30,31)27-23(29)26-22-18-6-4-5-17(18)20(24)14-19(22)15-7-10-25-21(13-15)32-2;1-21-15-7-10(5-6-18-15)13-8-14(17)11-3-2-4-12(11)16(13)19-9-20;1-2-9-5-3-7(4-6-9)12(8,10)11/h7,10,13-14,16H,3-6,8-9,11-12H2,1-2H3,(H2,26,27,29);5-8H,2-4H2,1H3;7H,2-6H2,1H3,(H2,8,10,11)
InChIKeyAXDOQYUTSUYOOW-UHFFFAOYSA-N
XLogP6.43
TPSA215.58 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.15
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine?
The IUPAC name of 1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine (CID 157258305) is 1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine.
What is the SMILES notation for 1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine?
The canonical SMILES for 1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine is CCN1CCC(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC)c3)cc(F)c3c2CCC3)CC1.CCN1CCC(S(N)(=O)=O)CC1.COc1cc(-c2cc(F)c3c(c2N=C=O)CCC3)ccn1.
What is the InChIKey of 1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine?
The InChIKey is AXDOQYUTSUYOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4S.C16H13FN2O2.C7H16N2O2S/c1-3-28-11-8-16(9-12-28)33(30,31)27-23(29)26-22-18-6-4-5-17(18)20(24)14-19(22)15-7-10-25-21(13-15)32-2;1-21-15-7-10(5-6-18-15)13-8-14(17)11-3-2-4-12(11)16(13)19-9-20;1-2-9-5-3-7(4-6-9)12(8,10)11/h7,10,13-14,16H,3-6,8-9,11-12H2,1-2H3,(H2,26,27,29);5-8H,2-4H2,1H3;7H,2-6H2,1H3,(H2,8,10,11).
What are the key properties of 1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine?
1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine has a molecular weight of 953.15 g/mol, XLogP of 6.43, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpiperidine-4-sulfonamide;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine is sourced from PubChem (CID 157258305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).