N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

C21H31N5O3S — CID 166587250

IUPACN-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCn1cnc(N2CC[C@H](NS(C)(=O)=O)C2COC2CCC(c3ccccc3)CC2)n1
InChIInChI=1S/C21H31N5O3S/c1-25-15-22-21(23-25)26-13-12-19(24-30(2,27)28)20(26)14-29-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-7,15,17-20,24H,8-14H2,1-2H3/t17?,18?,19-,20?/m0/s1
InChIKeyBFRQYVXDWQYNBB-LWCMGDNJSA-N
MW433.58 g/mol
LogP2.05
Rot. Bonds7

About N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 166587250) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID166587250
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC NameN-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCn1cnc(N2CC[C@H](NS(C)(=O)=O)C2COC2CCC(c3ccccc3)CC2)n1
InChIInChI=1S/C21H31N5O3S/c1-25-15-22-21(23-25)26-13-12-19(24-30(2,27)28)20(26)14-29-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-7,15,17-20,24H,8-14H2,1-2H3/t17?,18?,19-,20?/m0/s1
InChIKeyBFRQYVXDWQYNBB-LWCMGDNJSA-N
XLogP2.05
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
N-[(2R,3S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155780591
N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 157186853
2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 174208884
N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 159021579
3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155780621
N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 166587272
N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155780586
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide
CID 155780574
N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide
CID 167125884
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (CID 166587250) is N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is Cn1cnc(N2CC[C@H](NS(C)(=O)=O)C2COC2CCC(c3ccccc3)CC2)n1.
What is the InChIKey of N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BFRQYVXDWQYNBB-LWCMGDNJSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-25-15-22-21(23-25)26-13-12-19(24-30(2,27)28)20(26)14-29-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-7,15,17-20,24H,8-14H2,1-2H3/t17?,18?,19-,20?/m0/s1.
What are the key properties of N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 433.58 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 166587250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).