tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate

C25H31N5O5S — CID 70000692

IUPACtert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C25H31N5O5S/c1-25(2,3)35-24(32)26-16-17-12-14-30(15-13-17)36(33,34)19-10-8-18(9-11-19)27-23(31)22-20-6-4-5-7-21(20)28-29-22/h4-11,17H,12-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,29)
InChIKeyRWHNTQICLKUDEK-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate (PubChem CID 70000692) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
PubChem CID70000692
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Nametert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C25H31N5O5S/c1-25(2,3)35-24(32)26-16-17-12-14-30(15-13-17)36(33,34)19-10-8-18(9-11-19)27-23(31)22-20-6-4-5-7-21(20)28-29-22/h4-11,17H,12-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,29)
InChIKeyRWHNTQICLKUDEK-UHFFFAOYSA-N
XLogP3.74
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide
CID 70167625
N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid
CID 86758801
tert-butyl N-[[(3R)-1-(1H-indazole-3-carbonyl)piperidin-3-yl]methyl]carbamate
CID 52761217
tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
N-[(1-methylpiperidin-4-yl)methyl]-1H-indazole-3-carboxamide
CID 18695627
N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1H-indazole-3-carbohydrazide
CID 26876723
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-indazole-3-carboxamide
CID 60598271
tert-butyl N-[[(3R)-1-[4-(bromomethyl)phenyl]sulfonylpiperidin-3-yl]methyl]carbamate
CID 97174430
tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 135337056
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
N-[4-(4-carbamoylpiperidin-1-yl)phenyl]-1H-indazole-3-carboxamide
CID 51129949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate (CID 70000692) is tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate?
The InChIKey is RWHNTQICLKUDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-25(2,3)35-24(32)26-16-17-12-14-30(15-13-17)36(33,34)19-10-8-18(9-11-19)27-23(31)22-20-6-4-5-7-21(20)28-29-22/h4-11,17H,12-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,29).
What are the key properties of tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate has a molecular weight of 513.62 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 70000692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).