1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide

C27H39N5O3S — CID 135334811

IUPAC1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)c(C1CCN(C(=O)[C@H](C)C(C)(C)C)CC1)cn2C
InChIInChI=1S/C27H39N5O3S/c1-17(27(4,5)6)26(33)32-13-11-20(12-14-32)23-16-30(7)24-10-9-21(15-22(23)24)29-36(34,35)25-18(2)28-31(8)19(25)3/h9-10,15-17,20,29H,11-14H2,1-8H3/t17-/m0/s1
InChIKeyZMLXEXGCTBBMOL-KRWDZBQOSA-N
MW513.71 g/mol
LogP4.72
Rot. Bonds5

About 1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide

1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide (PubChem CID 135334811) has the molecular formula C27H39N5O3S and a molecular weight of 513.71 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide
PubChem CID135334811
Molecular FormulaC27H39N5O3S
Molecular Weight513.71 g/mol
Exact Mass513.28
IUPAC Name1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)c(C1CCN(C(=O)[C@H](C)C(C)(C)C)CC1)cn2C
InChIInChI=1S/C27H39N5O3S/c1-17(27(4,5)6)26(33)32-13-11-20(12-14-32)23-16-30(7)24-10-9-21(15-22(23)24)29-36(34,35)25-18(2)28-31(8)19(25)3/h9-10,15-17,20,29H,11-14H2,1-8H3/t17-/m0/s1
InChIKeyZMLXEXGCTBBMOL-KRWDZBQOSA-N
XLogP4.72
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide (CID 135334811) is 1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)c(C1CCN(C(=O)[C@H](C)C(C)(C)C)CC1)cn2C.
What is the InChIKey of 1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide?
The InChIKey is ZMLXEXGCTBBMOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H39N5O3S/c1-17(27(4,5)6)26(33)32-13-11-20(12-14-32)23-16-30(7)24-10-9-21(15-22(23)24)29-36(34,35)25-18(2)28-31(8)19(25)3/h9-10,15-17,20,29H,11-14H2,1-8H3/t17-/m0/s1.
What are the key properties of 1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide?
1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide has a molecular weight of 513.71 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 135334811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).