N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide

C21H27N4O5PS — CID 175829771

IUPACN-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN(C)P1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H27N4O5PS/c1-24(2)31-12-10-16(11-13-31)15-22-19-9-8-18(14-20(19)25(27)28)32(29,30)23-21(26)17-6-4-3-5-7-17/h3-9,14,16,22H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyODYCAEHWNGAZCR-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.49
Rot. Bonds8

About N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide

N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 175829771) has the molecular formula C21H27N4O5PS and a molecular weight of 478.51 g/mol. Its IUPAC name is N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID175829771
Molecular FormulaC21H27N4O5PS
Molecular Weight478.51 g/mol
Exact Mass478.14
IUPAC NameN-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN(C)P1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H27N4O5PS/c1-24(2)31-12-10-16(11-13-31)15-22-19-9-8-18(14-20(19)25(27)28)32(29,30)23-21(26)17-6-4-3-5-7-17/h3-9,14,16,22H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyODYCAEHWNGAZCR-UHFFFAOYSA-N
XLogP3.49
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide
CID 175829830
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
CID 175757479
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide
CID 53482440
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
[2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid
CID 142766414
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 140679036
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 175829771) is N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide is CN(C)P1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is ODYCAEHWNGAZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N4O5PS/c1-24(2)31-12-10-16(11-13-31)15-22-19-9-8-18(14-20(19)25(27)28)32(29,30)23-21(26)17-6-4-3-5-7-17/h3-9,14,16,22H,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?
N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 478.51 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 175829771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).