tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate

C25H34N4O7S — CID 19605597

IUPACtert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(OCCO)c(NS(C)(=O)=O)c3)cc2)CC1
InChIInChI=1S/C25H34N4O7S/c1-25(2,3)36-24(32)29-13-11-28(12-14-29)20-8-5-18(6-9-20)23(31)26-19-7-10-22(35-16-15-30)21(17-19)27-37(4,33)34/h5-10,17,27,30H,11-16H2,1-4H3,(H,26,31)
InChIKeyOHGNZYYUBCLZFV-UHFFFAOYSA-N
MW534.64 g/mol
LogP2.74
Rot. Bonds8

About tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 19605597) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID19605597
Molecular FormulaC25H34N4O7S
Molecular Weight534.64 g/mol
Exact Mass534.21
IUPAC Nametert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(OCCO)c(NS(C)(=O)=O)c3)cc2)CC1
InChIInChI=1S/C25H34N4O7S/c1-25(2,3)36-24(32)29-13-11-28(12-14-29)20-8-5-18(6-9-20)23(31)26-19-7-10-22(35-16-15-30)21(17-19)27-37(4,33)34/h5-10,17,27,30H,11-16H2,1-4H3,(H,26,31)
InChIKeyOHGNZYYUBCLZFV-UHFFFAOYSA-N
XLogP2.74
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 68926210
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CID 54175629
tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate
CID 54132409
2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid
CID 67654658
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
4-[[3-(methanesulfonamido)-4-methylphenyl]carbamoyl]benzoic acid
CID 146132998
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate
CID 7194763

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate (CID 19605597) is tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(OCCO)c(NS(C)(=O)=O)c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is OHGNZYYUBCLZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-25(2,3)36-24(32)29-13-11-28(12-14-29)20-8-5-18(6-9-20)23(31)26-19-7-10-22(35-16-15-30)21(17-19)27-37(4,33)34/h5-10,17,27,30H,11-16H2,1-4H3,(H,26,31).
What are the key properties of tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 534.64 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 19605597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).