N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C30H35FN6O5S2 — CID 155148192

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCCC3N2CC[C@@H](CF)C[C@H]2c2ccnn2C)c(OC)c1
InChIInChI=1S/C30H35FN6O5S2/c1-35-26(8-11-33-35)27-14-20(17-31)9-12-36(27)25-10-13-42-29-16-23(6-7-24(25)29)44(38,39)37(30-32-19-34-43-30)18-21-4-5-22(40-2)15-28(21)41-3/h4-8,11,15-16,19-20,25,27H,9-10,12-14,17-18H2,1-3H3/t20-,25?,27+/m1/s1
InChIKeyHXHVYPKYLPXUAY-JPVZYGRTSA-N
MW642.78 g/mol
LogP4.93
Rot. Bonds10

About N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 155148192) has the molecular formula C30H35FN6O5S2 and a molecular weight of 642.78 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID155148192
Molecular FormulaC30H35FN6O5S2
Molecular Weight642.78 g/mol
Exact Mass642.21
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCCC3N2CC[C@@H](CF)C[C@H]2c2ccnn2C)c(OC)c1
InChIInChI=1S/C30H35FN6O5S2/c1-35-26(8-11-33-35)27-14-20(17-31)9-12-36(27)25-10-13-42-29-16-23(6-7-24(25)29)44(38,39)37(30-32-19-34-43-30)18-21-4-5-22(40-2)15-28(21)41-3/h4-8,11,15-16,19-20,25,27H,9-10,12-14,17-18H2,1-3H3/t20-,25?,27+/m1/s1
InChIKeyHXHVYPKYLPXUAY-JPVZYGRTSA-N
XLogP4.93
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 155148192) is N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCCC3N2CC[C@@H](CF)C[C@H]2c2ccnn2C)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is HXHVYPKYLPXUAY-JPVZYGRTSA-N. The full InChI is InChI=1S/C30H35FN6O5S2/c1-35-26(8-11-33-35)27-14-20(17-31)9-12-36(27)25-10-13-42-29-16-23(6-7-24(25)29)44(38,39)37(30-32-19-34-43-30)18-21-4-5-22(40-2)15-28(21)41-3/h4-8,11,15-16,19-20,25,27H,9-10,12-14,17-18H2,1-3H3/t20-,25?,27+/m1/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 642.78 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 155148192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).