N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide

C21H35N3O5S2 — CID 130310140

IUPACN-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide
SMILESCC(C)C1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCCN2S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C21H35N3O5S2/c1-16(2)17-8-10-18(11-9-17)29-15-21-20(23-30(3,25)26)7-5-13-24(21)31(27,28)19-6-4-12-22-14-19/h4,6,12,14,16-18,20-21,23H,5,7-11,13,15H2,1-3H3/t17?,18?,20-,21-/m0/s1
InChIKeyKQRBLLFHZKZUDN-RQWVFBBXSA-N
MW473.66 g/mol
LogP2.38
Rot. Bonds8

About N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide (PubChem CID 130310140) has the molecular formula C21H35N3O5S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide
PubChem CID130310140
Molecular FormulaC21H35N3O5S2
Molecular Weight473.66 g/mol
Exact Mass473.20
IUPAC NameN-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide
SMILESCC(C)C1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCCN2S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C21H35N3O5S2/c1-16(2)17-8-10-18(11-9-17)29-15-21-20(23-30(3,25)26)7-5-13-24(21)31(27,28)19-6-4-12-22-14-19/h4,6,12,14,16-18,20-21,23H,5,7-11,13,15H2,1-3H3/t17?,18?,20-,21-/m0/s1
InChIKeyKQRBLLFHZKZUDN-RQWVFBBXSA-N
XLogP2.38
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)benzenesulfonamide
CID 6710499
4-methyl-N-(2-morpholino-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 16189359
[(S)-(3-pyridyl)(tetrahydro-4H-pyran-4-yl)methyl](3-pyridylsulfonyl)amine
CID 100702172
6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide
CID 130229111
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]pyridine-3-sulfonamide
CID 55921671
2-(4-Methylpentyl)-4-(3-pyridinylsulfonyl)morpholine
CID 45245819
2-(3-Phenylpropyl)-4-(3-pyridinylsulfonyl)morpholine
CID 45246175
N-[(3R,4S)-3-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)oxan-4-yl]propane-2-sulfonamide
CID 68300091
N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide
CID 70236634
N-[4-[[[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide
CID 118376693
N-methyl-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)pyridine-3-sulfonamide
CID 126505655
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(5-phenyl-3-pyridinyl)piperidin-3-yl]methanesulfonamide
CID 155780732

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide (CID 130310140) is N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide is CC(C)C1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCCN2S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide?
The InChIKey is KQRBLLFHZKZUDN-RQWVFBBXSA-N. The full InChI is InChI=1S/C21H35N3O5S2/c1-16(2)17-8-10-18(11-9-17)29-15-21-20(23-30(3,25)26)7-5-13-24(21)31(27,28)19-6-4-12-22-14-19/h4,6,12,14,16-18,20-21,23H,5,7-11,13,15H2,1-3H3/t17?,18?,20-,21-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide has a molecular weight of 473.66 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).