[(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate

C22H25N5O4S — CID 144770227

IUPAC[(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ccncc2C(=O)c2ccn(Cc3ccccc3)n2)C1
InChIInChI=1S/C22H25N5O4S/c23-32(29,30)31-15-17-6-7-18(12-17)25-20-8-10-24-13-19(20)22(28)21-9-11-27(26-21)14-16-4-2-1-3-5-16/h1-5,8-11,13,17-18H,6-7,12,14-15H2,(H,24,25)(H2,23,29,30)/t17-,18+/m1/s1
InChIKeyFZANGHSFGXUWOT-MSOLQXFVSA-N
MW455.54 g/mol
LogP2.36
Rot. Bonds9

About [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate (PubChem CID 144770227) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
PubChem CID144770227
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name[(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ccncc2C(=O)c2ccn(Cc3ccccc3)n2)C1
InChIInChI=1S/C22H25N5O4S/c23-32(29,30)31-15-17-6-7-18(12-17)25-20-8-10-24-13-19(20)22(28)21-9-11-27(26-21)14-16-4-2-1-3-5-16/h1-5,8-11,13,17-18H,6-7,12,14-15H2,(H,24,25)(H2,23,29,30)/t17-,18+/m1/s1
InChIKeyFZANGHSFGXUWOT-MSOLQXFVSA-N
XLogP2.36
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate with MolForge

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Launch Full Analysis

Related Compounds

[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
CID 123722009
[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770222
[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123689109
[(1R,2S,4R)-4-[[5-[1-[(4-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469618
[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144769917
[4-[[3-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]-4-pyridinyl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 123797789
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 160755235
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123929776
[(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 159401140

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate (CID 144770227) is [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ccncc2C(=O)c2ccn(Cc3ccccc3)n2)C1.
What is the InChIKey of [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is FZANGHSFGXUWOT-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H25N5O4S/c23-32(29,30)31-15-17-6-7-18(12-17)25-20-8-10-24-13-19(20)22(28)21-9-11-27(26-21)14-16-4-2-1-3-5-16/h1-5,8-11,13,17-18H,6-7,12,14-15H2,(H,24,25)(H2,23,29,30)/t17-,18+/m1/s1.
What are the key properties of [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 455.54 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144770227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).