tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate

C19H29ClN2O3S — CID 71512172

IUPACtert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate
SMILESCC(C)S(=O)NC1(c2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29ClN2O3S/c1-14(2)26(24)21-19(15-6-8-16(20)9-7-15)10-12-22(13-11-19)17(23)25-18(3,4)5/h6-9,14,21H,10-13H2,1-5H3
InChIKeyHRFFQLXAUVMAAW-UHFFFAOYSA-N
MW400.97 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate (PubChem CID 71512172) has the molecular formula C19H29ClN2O3S and a molecular weight of 400.97 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate
PubChem CID71512172
Molecular FormulaC19H29ClN2O3S
Molecular Weight400.97 g/mol
Exact Mass400.16
IUPAC Nametert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate
SMILESCC(C)S(=O)NC1(c2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29ClN2O3S/c1-14(2)26(24)21-19(15-6-8-16(20)9-7-15)10-12-22(13-11-19)17(23)25-18(3,4)5/h6-9,14,21H,10-13H2,1-5H3
InChIKeyHRFFQLXAUVMAAW-UHFFFAOYSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate
CID 167200248
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
5-[[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]-2-propan-2-yloxypyridine
CID 175474656
tert-butyl 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
CID 66758561
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 141120401
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate (CID 71512172) is tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate is CC(C)S(=O)NC1(c2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate?
The InChIKey is HRFFQLXAUVMAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3S/c1-14(2)26(24)21-19(15-6-8-16(20)9-7-15)10-12-22(13-11-19)17(23)25-18(3,4)5/h6-9,14,21H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate has a molecular weight of 400.97 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate is sourced from PubChem (CID 71512172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).