6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide

C14H21Cl2N3O4S — CID 68580152

IUPAC6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide
SMILESNC[C@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2S(N)(=O)=O)CC1
InChIInChI=1S/C14H21Cl2N3O4S/c15-11-1-2-12(14(13(11)16)24(18,21)22)23-10-3-5-19(6-4-10)8-9(20)7-17/h1-2,9-10,20H,3-8,17H2,(H2,18,21,22)/t9-/m0/s1
InChIKeyFAUBBMVTOYVLBC-VIFPVBQESA-N
MW398.31 g/mol
LogP0.80
Rot. Bonds6

About 6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide

6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide (PubChem CID 68580152) has the molecular formula C14H21Cl2N3O4S and a molecular weight of 398.31 g/mol. Its IUPAC name is 6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound Name6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide
PubChem CID68580152
Molecular FormulaC14H21Cl2N3O4S
Molecular Weight398.31 g/mol
Exact Mass397.06
IUPAC Name6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide
SMILESNC[C@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2S(N)(=O)=O)CC1
InChIInChI=1S/C14H21Cl2N3O4S/c15-11-1-2-12(14(13(11)16)24(18,21)22)23-10-3-5-19(6-4-10)8-9(20)7-17/h1-2,9-10,20H,3-8,17H2,(H2,18,21,22)/t9-/m0/s1
InChIKeyFAUBBMVTOYVLBC-VIFPVBQESA-N
XLogP0.80
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-amino-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]propan-2-ol
CID 59296026
2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
CID 11226087
1-amino-3-(4-benzhydryloxypiperidin-1-yl)propan-2-ol
CID 22989280
1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol
CID 142274534
1-amino-3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propan-2-ol
CID 58358793
4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 141166993
benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine
CID 86622716
2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
CID 87922623
N-[2-chloro-4-[[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]sulfamoyl]phenyl]acetamide
CID 68588243
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295928
N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296040

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide?
The IUPAC name of 6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide (CID 68580152) is 6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for 6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for 6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide is NC[C@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2S(N)(=O)=O)CC1.
What is the InChIKey of 6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide?
The InChIKey is FAUBBMVTOYVLBC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21Cl2N3O4S/c15-11-1-2-12(14(13(11)16)24(18,21)22)23-10-3-5-19(6-4-10)8-9(20)7-17/h1-2,9-10,20H,3-8,17H2,(H2,18,21,22)/t9-/m0/s1.
What are the key properties of 6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide?
6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide has a molecular weight of 398.31 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 68580152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).