N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide

C23H29ClF2N6O7S2 — CID 66656863

IUPACN-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NS(=O)(=O)N(C)CCN(CC(N)=O)S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)CC1
InChIInChI=1S/C23H29ClF2N6O7S2/c1-29-7-10-31(11-8-29)23(34)28-41(37,38)30(2)9-12-32(15-21(27)33)40(35,36)18-13-19(25)22(20(26)14-18)39-17-5-3-16(24)4-6-17/h3-6,13-14H,7-12,15H2,1-2H3,(H2,27,33)(H,28,34)
InChIKeyOZZPPBHLYRMVBS-UHFFFAOYSA-N
MW639.10 g/mol
LogP1.02
Rot. Bonds11

About N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide

N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide (PubChem CID 66656863) has the molecular formula C23H29ClF2N6O7S2 and a molecular weight of 639.10 g/mol. Its IUPAC name is N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide
PubChem CID66656863
Molecular FormulaC23H29ClF2N6O7S2
Molecular Weight639.10 g/mol
Exact Mass638.12
IUPAC NameN-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NS(=O)(=O)N(C)CCN(CC(N)=O)S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)CC1
InChIInChI=1S/C23H29ClF2N6O7S2/c1-29-7-10-31(11-8-29)23(34)28-41(37,38)30(2)9-12-32(15-21(27)33)40(35,36)18-13-19(25)22(20(26)14-18)39-17-5-3-16(24)4-6-17/h3-6,13-14H,7-12,15H2,1-2H3,(H2,27,33)(H,28,34)
InChIKeyOZZPPBHLYRMVBS-UHFFFAOYSA-N
XLogP1.02
TPSA162.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.10
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide (CID 66656863) is N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)NS(=O)(=O)N(C)CCN(CC(N)=O)S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)CC1.
What is the InChIKey of N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is OZZPPBHLYRMVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF2N6O7S2/c1-29-7-10-31(11-8-29)23(34)28-41(37,38)30(2)9-12-32(15-21(27)33)40(35,36)18-13-19(25)22(20(26)14-18)39-17-5-3-16(24)4-6-17/h3-6,13-14H,7-12,15H2,1-2H3,(H2,27,33)(H,28,34).
What are the key properties of N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide?
N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 639.10 g/mol, XLogP of 1.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-amino-2-oxoethyl)-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]ethyl-methylsulfamoyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 66656863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).