tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

C32H44ClN3O5S — CID 86700730

IUPACtert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(N(C)C(=O)C2CCC(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C32H44ClN3O5S/c1-22-19-27(12-7-25(22)21-35-17-18-36(23(2)20-35)31(38)41-32(3,4)5)34(6)30(37)24-8-13-28(14-9-24)42(39,40)29-15-10-26(33)11-16-29/h7,10-12,15-16,19,23-24,28H,8-9,13-14,17-18,20-21H2,1-6H3/t23-,24?,28?/m0/s1
InChIKeyNGAASKKVECDWDB-YORJTSSCSA-N
MW618.24 g/mol
LogP6.09
Rot. Bonds6

About tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 86700730) has the molecular formula C32H44ClN3O5S and a molecular weight of 618.24 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID86700730
Molecular FormulaC32H44ClN3O5S
Molecular Weight618.24 g/mol
Exact Mass617.27
IUPAC Nametert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(N(C)C(=O)C2CCC(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C32H44ClN3O5S/c1-22-19-27(12-7-25(22)21-35-17-18-36(23(2)20-35)31(38)41-32(3,4)5)34(6)30(37)24-8-13-28(14-9-24)42(39,40)29-15-10-26(33)11-16-29/h7,10-12,15-16,19,23-24,28H,8-9,13-14,17-18,20-21H2,1-6H3/t23-,24?,28?/m0/s1
InChIKeyNGAASKKVECDWDB-YORJTSSCSA-N
XLogP6.09
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.24
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 86700735
tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 140620030
tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262232
tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171625197
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-thionitrosophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 134183661
tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
CID 140620026
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118542551
tert-butyl (2S)-4-[[5-chloro-3-[2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-2-oxoethyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 157125771

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 86700730) is tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is Cc1cc(N(C)C(=O)C2CCC(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is NGAASKKVECDWDB-YORJTSSCSA-N. The full InChI is InChI=1S/C32H44ClN3O5S/c1-22-19-27(12-7-25(22)21-35-17-18-36(23(2)20-35)31(38)41-32(3,4)5)34(6)30(37)24-8-13-28(14-9-24)42(39,40)29-15-10-26(33)11-16-29/h7,10-12,15-16,19,23-24,28H,8-9,13-14,17-18,20-21H2,1-6H3/t23-,24?,28?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 618.24 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86700730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).