N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide

C16H25N5O5S — CID 2942180

IUPACN,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C16H25N5O5S/c1-17(2)27(24,25)20-7-5-18(6-8-20)14-3-4-15(21(22)23)16(13-14)19-9-11-26-12-10-19/h3-4,13H,5-12H2,1-2H3
InChIKeyXWTLKIYPPAYNKS-UHFFFAOYSA-N
MW399.47 g/mol
LogP0.36
Rot. Bonds5

About N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide

N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide (PubChem CID 2942180) has the molecular formula C16H25N5O5S and a molecular weight of 399.47 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide
PubChem CID2942180
Molecular FormulaC16H25N5O5S
Molecular Weight399.47 g/mol
Exact Mass399.16
IUPAC NameN,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C16H25N5O5S/c1-17(2)27(24,25)20-7-5-18(6-8-20)14-3-4-15(21(22)23)16(13-14)19-9-11-26-12-10-19/h3-4,13H,5-12H2,1-2H3
InChIKeyXWTLKIYPPAYNKS-UHFFFAOYSA-N
XLogP0.36
TPSA99.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide?
The IUPAC name of N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide (CID 2942180) is N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1.
What is the InChIKey of N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide?
The InChIKey is XWTLKIYPPAYNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5S/c1-17(2)27(24,25)20-7-5-18(6-8-20)14-3-4-15(21(22)23)16(13-14)19-9-11-26-12-10-19/h3-4,13H,5-12H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide?
N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide has a molecular weight of 399.47 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide is sourced from PubChem (CID 2942180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).