N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide

C18H29N5O7S2 — CID 25356952

IUPACN,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H29N5O7S2/c1-3-20(4-2)32(28,29)22-9-7-19(8-10-22)17-6-5-16(15-18(17)23(24)25)31(26,27)21-11-13-30-14-12-21/h5-6,15H,3-4,7-14H2,1-2H3
InChIKeyJPVRPIBJRQTPSW-UHFFFAOYSA-N
MW491.59 g/mol
LogP0.32
Rot. Bonds8

About N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide

N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide (PubChem CID 25356952) has the molecular formula C18H29N5O7S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
PubChem CID25356952
Molecular FormulaC18H29N5O7S2
Molecular Weight491.59 g/mol
Exact Mass491.15
IUPAC NameN,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H29N5O7S2/c1-3-20(4-2)32(28,29)22-9-7-19(8-10-22)17-6-5-16(15-18(17)23(24)25)31(26,27)21-11-13-30-14-12-21/h5-6,15H,3-4,7-14H2,1-2H3
InChIKeyJPVRPIBJRQTPSW-UHFFFAOYSA-N
XLogP0.32
TPSA133.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
(4-ethylphenyl)-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 26559343
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
CID 43010335
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N-pentan-2-ylpiperidine-4-carboxamide
CID 24639365
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 98307260

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide (CID 25356952) is N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide?
The InChIKey is JPVRPIBJRQTPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O7S2/c1-3-20(4-2)32(28,29)22-9-7-19(8-10-22)17-6-5-16(15-18(17)23(24)25)31(26,27)21-11-13-30-14-12-21/h5-6,15H,3-4,7-14H2,1-2H3.
What are the key properties of N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide?
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide has a molecular weight of 491.59 g/mol, XLogP of 0.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide is sourced from PubChem (CID 25356952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).