6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide

C26H30N4O7S — CID 67423417

IUPAC6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC=CC1(Oc1ccccc1)S(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H30N4O7S/c27-25(31)22-9-4-5-12-26(22,37-20-7-2-1-3-8-20)38(34,35)21-10-11-23(24(19-21)30(32)33)28-13-6-14-29-15-17-36-18-16-29/h1-5,7-12,19,22,28H,6,13-18H2,(H2,27,31)
InChIKeyZQQJSKPDMPSZHZ-UHFFFAOYSA-N
MW542.61 g/mol
LogP2.51
Rot. Bonds11

About 6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide

6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 67423417) has the molecular formula C26H30N4O7S and a molecular weight of 542.61 g/mol. Its IUPAC name is 6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide
PubChem CID67423417
Molecular FormulaC26H30N4O7S
Molecular Weight542.61 g/mol
Exact Mass542.18
IUPAC Name6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC=CC1(Oc1ccccc1)S(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H30N4O7S/c27-25(31)22-9-4-5-12-26(22,37-20-7-2-1-3-8-20)38(34,35)21-10-11-23(24(19-21)30(32)33)28-13-6-14-29-15-17-36-18-16-29/h1-5,7-12,19,22,28H,6,13-18H2,(H2,27,31)
InChIKeyZQQJSKPDMPSZHZ-UHFFFAOYSA-N
XLogP2.51
TPSA154.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
CID 67423419
6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
CID 67194651
6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
CID 67194065
4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
CID 87316206
6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
CID 67514585
4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 5021218
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
N-(2-morpholin-4-yl-1-phenylethyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24505188
3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide
CID 150327393
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone
CID 52764738

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide (CID 67423417) is 6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=CC=CC1(Oc1ccccc1)S(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide?
The InChIKey is ZQQJSKPDMPSZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7S/c27-25(31)22-9-4-5-12-26(22,37-20-7-2-1-3-8-20)38(34,35)21-10-11-23(24(19-21)30(32)33)28-13-6-14-29-15-17-36-18-16-29/h1-5,7-12,19,22,28H,6,13-18H2,(H2,27,31).
What are the key properties of 6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide?
6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 542.61 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 67423417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).