N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide

C20H27N5O4S — CID 2924903

IUPACN,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide
SMILESCC(Nc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H27N5O4S/c1-16(17-7-5-4-6-8-17)21-19-15-18(9-10-20(19)25(26)27)23-11-13-24(14-12-23)30(28,29)22(2)3/h4-10,15-16,21H,11-14H2,1-3H3
InChIKeyRGVDHZBTQPXQOI-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.70
Rot. Bonds7

About N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide

N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide (PubChem CID 2924903) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide
PubChem CID2924903
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC NameN,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide
SMILESCC(Nc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H27N5O4S/c1-16(17-7-5-4-6-8-17)21-19-15-18(9-10-20(19)25(26)27)23-11-13-24(14-12-23)30(28,29)22(2)3/h4-10,15-16,21H,11-14H2,1-3H3
InChIKeyRGVDHZBTQPXQOI-UHFFFAOYSA-N
XLogP2.70
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide?
The IUPAC name of N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide (CID 2924903) is N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide is CC(Nc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide?
The InChIKey is RGVDHZBTQPXQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-16(17-7-5-4-6-8-17)21-19-15-18(9-10-20(19)25(26)27)23-11-13-24(14-12-23)30(28,29)22(2)3/h4-10,15-16,21H,11-14H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide?
N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide has a molecular weight of 433.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide is sourced from PubChem (CID 2924903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).