2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride

C15H29ClN2O4S — CID 120727075

IUPAC2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNCC1CCCN(S(=O)(=O)CC2CCCCC2)C1
InChIInChI=1S/C15H28N2O4S.ClH/c18-15(19)10-16-9-14-7-4-8-17(11-14)22(20,21)12-13-5-2-1-3-6-13;/h13-14,16H,1-12H2,(H,18,19);1H
InChIKeyFTNSHIVCDIGFCV-UHFFFAOYSA-N
MW368.93 g/mol
LogP1.70
Rot. Bonds7

About 2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride

2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride (PubChem CID 120727075) has the molecular formula C15H29ClN2O4S and a molecular weight of 368.93 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride
PubChem CID120727075
Molecular FormulaC15H29ClN2O4S
Molecular Weight368.93 g/mol
Exact Mass368.15
IUPAC Name2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNCC1CCCN(S(=O)(=O)CC2CCCCC2)C1
InChIInChI=1S/C15H28N2O4S.ClH/c18-15(19)10-16-9-14-7-4-8-17(11-14)22(20,21)12-13-5-2-1-3-6-13;/h13-14,16H,1-12H2,(H,18,19);1H
InChIKeyFTNSHIVCDIGFCV-UHFFFAOYSA-N
XLogP1.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813775
2-[[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 106813726
2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813727
2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813767
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
CID 120727058
2-[(1-cycloheptylpiperidin-3-yl)methylamino]acetic acid
CID 106814208
1-(cyclohexylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120715396
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726975
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120727080
2-[[1-(2-hydroxycycloheptyl)piperidin-3-yl]methylamino]acetic acid
CID 106813876
2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727017

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride (CID 120727075) is 2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride is Cl.O=C(O)CNCC1CCCN(S(=O)(=O)CC2CCCCC2)C1.
What is the InChIKey of 2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride?
The InChIKey is FTNSHIVCDIGFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S.ClH/c18-15(19)10-16-9-14-7-4-8-17(11-14)22(20,21)12-13-5-2-1-3-6-13;/h13-14,16H,1-12H2,(H,18,19);1H.
What are the key properties of 2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride?
2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride has a molecular weight of 368.93 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 120727075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).