3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide

C26H31N5O5S — CID 146583206

IUPAC3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide
SMILESC=Nc1c(/N=C/C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC(O)(CC3CCNC3=O)CC2)cc1
InChIInChI=1S/C26H31N5O5S/c1-3-28-21-5-4-6-22(23(21)27-2)37(35,36)30-20-9-7-18(8-10-20)25(33)31-15-12-26(34,13-16-31)17-19-11-14-29-24(19)32/h3-10,19,30,34H,2,11-17H2,1H3,(H,29,32)/b28-3+
InChIKeyWVSJAZIBHVVWOZ-YHWPHTBVSA-N
MW525.63 g/mol
LogP3.04
Rot. Bonds8

About 3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide

3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide (PubChem CID 146583206) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide
PubChem CID146583206
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Name3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide
SMILESC=Nc1c(/N=C/C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC(O)(CC3CCNC3=O)CC2)cc1
InChIInChI=1S/C26H31N5O5S/c1-3-28-21-5-4-6-22(23(21)27-2)37(35,36)30-20-9-7-18(8-10-20)25(33)31-15-12-26(34,13-16-31)17-19-11-14-29-24(19)32/h3-10,19,30,34H,2,11-17H2,1H3,(H,29,32)/b28-3+
InChIKeyWVSJAZIBHVVWOZ-YHWPHTBVSA-N
XLogP3.04
TPSA140.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
CID 123726146
N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419129
2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 170082605
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 146253701
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 170073955
2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 129293723
N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 134404643
2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide
CID 123404014
N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridine-8-sulfonamide
CID 90447640
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 140701366

Frequently Asked Questions

What is the IUPAC name of 3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide?
The IUPAC name of 3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide (CID 146583206) is 3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide.
What is the SMILES notation for 3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide?
The canonical SMILES for 3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide is C=Nc1c(/N=C/C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC(O)(CC3CCNC3=O)CC2)cc1.
What is the InChIKey of 3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide?
The InChIKey is WVSJAZIBHVVWOZ-YHWPHTBVSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-3-28-21-5-4-6-22(23(21)27-2)37(35,36)30-20-9-7-18(8-10-20)25(33)31-15-12-26(34,13-16-31)17-19-11-14-29-24(19)32/h3-10,19,30,34H,2,11-17H2,1H3,(H,29,32)/b28-3+.
What are the key properties of 3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide?
3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide has a molecular weight of 525.63 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide is sourced from PubChem (CID 146583206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).